8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium

C174H144N16O15S+10 — CID 158959204

IUPAC8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
SMILESC#Cc1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccncc1.Cc1cc([N+](=O)[O-])cc([N+]2=Cc3cccc(C)c3OC2)c1.Cc1cccc2c1OC[N+](c1ccc([N+](=O)[O-])cc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2OC1
InChIInChI=1S/3C19H15N2O.C18H15N2O.C18H14NO2.C18H14NOS.C16H15N2O3.C16H16NO.C16H12NO.C15H13N2O3/c1-2-8-17(9-3-1)21-13-16-6-4-10-18(19(16)22-14-21)15-7-5-11-20-12-15;1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)21-13-19)17-10-5-11-20-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17;1-11-6-14(8-15(7-11)18(19)20)17-9-13-5-3-4-12(2)16(13)21-10-17;1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15;1-11-3-2-4-12-9-16(10-20-15(11)12)13-5-7-14(8-6-13)17(18)19/h3*1-13H,14H2;1-12,19H,13H2;2*1-12H,13H2;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1,3-11H,12H2;2-9H,10H2,1H3/q10*+1
InChIKeyNGFUNFVDPANKRL-UHFFFAOYSA-N
MW2731.23 g/mol
LogP36.51
Rot. Bonds18

About 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium

8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 158959204) has the molecular formula C174H144N16O15S+10 and a molecular weight of 2731.23 g/mol. Its IUPAC name is 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
PubChem CID158959204
Molecular FormulaC174H144N16O15S+10
Molecular Weight2731.23 g/mol
Exact Mass2729.07
IUPAC Name8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
SMILESC#Cc1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccncc1.Cc1cc([N+](=O)[O-])cc([N+]2=Cc3cccc(C)c3OC2)c1.Cc1cccc2c1OC[N+](c1ccc([N+](=O)[O-])cc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2OC1
InChIInChI=1S/3C19H15N2O.C18H15N2O.C18H14NO2.C18H14NOS.C16H15N2O3.C16H16NO.C16H12NO.C15H13N2O3/c1-2-8-17(9-3-1)21-13-16-6-4-10-18(19(16)22-14-21)15-7-5-11-20-12-15;1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)21-13-19)17-10-5-11-20-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17;1-11-6-14(8-15(7-11)18(19)20)17-9-13-5-3-4-12(2)16(13)21-10-17;1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15;1-11-3-2-4-12-9-16(10-20-15(11)12)13-5-7-14(8-6-13)17(18)19/h3*1-13H,14H2;1-12,19H,13H2;2*1-12H,13H2;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1,3-11H,12H2;2-9H,10H2,1H3/q10*+1
InChIKeyNGFUNFVDPANKRL-UHFFFAOYSA-N
XLogP36.51
TPSA276.28 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002731.23
LogP ≤ 536.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
CID 157263356
3-(3,5-dinitrophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenoxy-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium
CID 159273933
4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-2-phenyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
CID 161279114
2-ethynyl-6-(phenyliminomethyl)phenol;2-(furan-2-yl)-6-(phenyliminomethyl)phenol;2-(phenyliminomethyl)-6-prop-1-en-2-ylphenol;2-(phenyliminomethyl)-6-prop-2-enylphenol;2-(phenyliminomethyl)-6-pyridin-2-ylphenol;2-(phenyliminomethyl)-6-pyridin-3-ylphenol;2-(phenyliminomethyl)-6-pyridin-4-ylphenol;2-(phenyliminomethyl)-6-(1H-pyrrol-2-yl)phenol;2-(phenyliminomethyl)-6-thiophen-2-ylphenol;2-(pyridin-2-yliminomethyl)phenol
CID 162081757

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium (CID 158959204) is 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium is C#Cc1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccn1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccs1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccncc1.Cc1cc([N+](=O)[O-])cc([N+]2=Cc3cccc(C)c3OC2)c1.Cc1cccc2c1OC[N+](c1ccc([N+](=O)[O-])cc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2OC1.
What is the InChIKey of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
The InChIKey is NGFUNFVDPANKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H15N2O.C18H15N2O.C18H14NO2.C18H14NOS.C16H15N2O3.C16H16NO.C16H12NO.C15H13N2O3/c1-2-8-17(9-3-1)21-13-16-6-4-10-18(19(16)22-14-21)15-7-5-11-20-12-15;1-2-8-16(9-3-1)21-13-15-7-6-10-17(19(15)22-14-21)18-11-4-5-12-20-18;1-2-6-17(7-3-1)21-13-16-5-4-8-18(19(16)22-14-21)15-9-11-20-12-10-15;1-2-7-15(8-3-1)20-12-14-6-4-9-16(18(14)21-13-20)17-10-5-11-19-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)21-13-19)17-10-5-11-20-17;1-2-7-15(8-3-1)19-12-14-6-4-9-16(18(14)20-13-19)17-10-5-11-21-17;1-11-6-14(8-15(7-11)18(19)20)17-9-13-5-3-4-12(2)16(13)21-10-17;1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15;1-11-3-2-4-12-9-16(10-20-15(11)12)13-5-7-14(8-6-13)17(18)19/h3*1-13H,14H2;1-12,19H,13H2;2*1-12H,13H2;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1,3-11H,12H2;2-9H,10H2,1H3/q10*+1.
What are the key properties of 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium?
8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 2731.23 g/mol, XLogP of 36.51, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-(furan-2-yl)-3-phenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(3-methyl-5-nitrophenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-(4-nitrophenyl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-2-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium;3-phenyl-8-thiophen-2-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 158959204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).