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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium

C85H70N9O10+5 — CID 91196625

IUPAC8-(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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.Cc1cccc2c1OC[N+](c1ccc([N+](=O)[O-])cc1)=C2.Cc1cccc2c1OC[N+](c1ccccc1[N+](=O)[O-])=C2
InChIInChI=1S/C19H15N2O.C18H15N2O.C18H14NO2.2C15H13N2O3/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;1-2-7-15(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;1-11-5-4-6-12-9-16(10-20-15(11)12)13-7-2-3-8-14(13)17(18)19;1-11-3-2-4-12-9-16(10-20-15(11)12)13-5-7-14(8-6-13)17(18)19/h1-13H,14H2;1-12,19H,13H2;1-12H,13H2;2*2-9H,10H2,1H3/q5*+1
InChIKeyYKXOCQQLUHVQDF-UHFFFAOYSA-N
MW1377.55 g/mol
LogP17.75
Rot. Bonds10

About 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium (PubChem CID 91196625) has the molecular formula C85H70N9O10+5 and a molecular weight of 1377.55 g/mol. Its IUPAC name is 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-(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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
PubChem CID91196625
Molecular FormulaC85H70N9O10+5
Molecular Weight1377.55 g/mol
Exact Mass1376.52
IUPAC Name8-(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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.Cc1cccc2c1OC[N+](c1ccc([N+](=O)[O-])cc1)=C2.Cc1cccc2c1OC[N+](c1ccccc1[N+](=O)[O-])=C2
InChIInChI=1S/C19H15N2O.C18H15N2O.C18H14NO2.2C15H13N2O3/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;1-2-7-15(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;1-11-5-4-6-12-9-16(10-20-15(11)12)13-7-2-3-8-14(13)17(18)19;1-11-3-2-4-12-9-16(10-20-15(11)12)13-5-7-14(8-6-13)17(18)19/h1-13H,14H2;1-12,19H,13H2;1-12H,13H2;2*2-9H,10H2,1H3/q5*+1
InChIKeyYKXOCQQLUHVQDF-UHFFFAOYSA-N
XLogP17.75
TPSA189.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.55
LogP ≤ 517.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-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;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
CID 91411811
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

Frequently Asked Questions

What is the IUPAC name of 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium (CID 91196625) is 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2-c1ccc[nH]1.C1=[N+](c2ccccc2)COc2c1cccc2-c1cccnc1.C1=[N+](c2ccccc2)COc2c1cccc2-c1ccco1.Cc1cccc2c1OC[N+](c1ccc([N+](=O)[O-])cc1)=C2.Cc1cccc2c1OC[N+](c1ccccc1[N+](=O)[O-])=C2.
What is the InChIKey of 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium?
The InChIKey is YKXOCQQLUHVQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2O.C18H15N2O.C18H14NO2.2C15H13N2O3/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;1-2-7-15(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;1-11-5-4-6-12-9-16(10-20-15(11)12)13-7-2-3-8-14(13)17(18)19;1-11-3-2-4-12-9-16(10-20-15(11)12)13-5-7-14(8-6-13)17(18)19/h1-13H,14H2;1-12,19H,13H2;1-12H,13H2;2*2-9H,10H2,1H3/q5*+1.
What are the key properties of 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium has a molecular weight of 1377.55 g/mol, XLogP of 17.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-phenyl-8-pyridin-3-yl-2H-1,3-benzoxazin-3-ium;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91196625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).