3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)

C119H146N10O11+8 — CID 158704776

IUPAC3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)
SMILESCCC(C)(C)c1cc2c(c(C(C)(C)CC)c1)OC[N+](C)=C2.COc1cc(C)c2c(c1)C=[N+](C)CO2.C[N+]1=Cc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2OC1.Cc1cc(C)c2c(c1)C=[N+](C)CO2.Cc1cc(C)c2c(c1)C=[N+](C)CO2.Cc1cc([N+](=O)[O-])cc2c1OC[N+](C)=C2.Cc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](C)=C2.[C-]#[N+]c1cc(C)c2c(c1)C=[N+](C)CO2
InChIInChI=1S/C27H30NO.C19H22NO.C19H30NO.C11H11N2O.C11H14NO2.2C11H14NO.C10H11N2O3/c1-26(2,21-12-8-6-9-13-21)23-16-20-18-28(5)19-29-25(20)24(17-23)27(3,4)22-14-10-7-11-15-22;1-14-10-15-12-20(4)13-21-18(15)17(11-14)19(2,3)16-8-6-5-7-9-16;1-8-18(3,4)15-10-14-12-20(7)13-21-17(14)16(11-15)19(5,6)9-2;1-8-4-10(12-2)5-9-6-13(3)7-14-11(8)9;1-8-4-10(13-3)5-9-6-12(2)7-14-11(8)9;2*1-8-4-9(2)11-10(5-8)6-12(3)7-13-11;1-7-3-9(12(13)14)4-8-5-11(2)6-15-10(7)8/h6-18H,19H2,1-5H3;5-12H,13H2,1-4H3;10-12H,8-9,13H2,1-7H3;4-6H,7H2,1,3H3;4-6H,7H2,1-3H3;2*4-6H,7H2,1-3H3;3-5H,6H2,1-2H3/q8*+1
InChIKeyXPXYWGKSZJFSBR-UHFFFAOYSA-N
MW1892.54 g/mol
LogP22.07
Rot. Bonds12

About 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)

3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium) (PubChem CID 158704776) has the molecular formula C119H146N10O11+8 and a molecular weight of 1892.54 g/mol. Its IUPAC name is 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium).

Molecular Properties

Compound Name3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)
PubChem CID158704776
Molecular FormulaC119H146N10O11+8
Molecular Weight1892.54 g/mol
Exact Mass1891.11
IUPAC Name3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)
SMILESCCC(C)(C)c1cc2c(c(C(C)(C)CC)c1)OC[N+](C)=C2.COc1cc(C)c2c(c1)C=[N+](C)CO2.C[N+]1=Cc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2OC1.Cc1cc(C)c2c(c1)C=[N+](C)CO2.Cc1cc(C)c2c(c1)C=[N+](C)CO2.Cc1cc([N+](=O)[O-])cc2c1OC[N+](C)=C2.Cc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](C)=C2.[C-]#[N+]c1cc(C)c2c(c1)C=[N+](C)CO2
InChIInChI=1S/C27H30NO.C19H22NO.C19H30NO.C11H11N2O.C11H14NO2.2C11H14NO.C10H11N2O3/c1-26(2,21-12-8-6-9-13-21)23-16-20-18-28(5)19-29-25(20)24(17-23)27(3,4)22-14-10-7-11-15-22;1-14-10-15-12-20(4)13-21-18(15)17(11-14)19(2,3)16-8-6-5-7-9-16;1-8-18(3,4)15-10-14-12-20(7)13-21-17(14)16(11-15)19(5,6)9-2;1-8-4-10(12-2)5-9-6-13(3)7-14-11(8)9;1-8-4-10(13-3)5-9-6-12(2)7-14-11(8)9;2*1-8-4-9(2)11-10(5-8)6-12(3)7-13-11;1-7-3-9(12(13)14)4-8-5-11(2)6-15-10(7)8/h6-18H,19H2,1-5H3;5-12H,13H2,1-4H3;10-12H,8-9,13H2,1-7H3;4-6H,7H2,1,3H3;4-6H,7H2,1-3H3;2*4-6H,7H2,1-3H3;3-5H,6H2,1-2H3/q8*+1
InChIKeyXPXYWGKSZJFSBR-UHFFFAOYSA-N
XLogP22.07
TPSA154.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.54
LogP ≤ 522.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium) with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium
CID 23390867
3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium
CID 20783409
3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
CID 20783484
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 153202560
[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 129411470
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
1-methyl-5-(2-methylbutan-2-yl)-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164733744
2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
CID 23850978
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)?
The IUPAC name of 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium) (CID 158704776) is 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium).
What is the SMILES notation for 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)?
The canonical SMILES for 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium) is CCC(C)(C)c1cc2c(c(C(C)(C)CC)c1)OC[N+](C)=C2.COc1cc(C)c2c(c1)C=[N+](C)CO2.C[N+]1=Cc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2OC1.Cc1cc(C)c2c(c1)C=[N+](C)CO2.Cc1cc(C)c2c(c1)C=[N+](C)CO2.Cc1cc([N+](=O)[O-])cc2c1OC[N+](C)=C2.Cc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](C)=C2.[C-]#[N+]c1cc(C)c2c(c1)C=[N+](C)CO2.
What is the InChIKey of 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)?
The InChIKey is XPXYWGKSZJFSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NO.C19H22NO.C19H30NO.C11H11N2O.C11H14NO2.2C11H14NO.C10H11N2O3/c1-26(2,21-12-8-6-9-13-21)23-16-20-18-28(5)19-29-25(20)24(17-23)27(3,4)22-14-10-7-11-15-22;1-14-10-15-12-20(4)13-21-18(15)17(11-14)19(2,3)16-8-6-5-7-9-16;1-8-18(3,4)15-10-14-12-20(7)13-21-17(14)16(11-15)19(5,6)9-2;1-8-4-10(12-2)5-9-6-13(3)7-14-11(8)9;1-8-4-10(13-3)5-9-6-12(2)7-14-11(8)9;2*1-8-4-9(2)11-10(5-8)6-12(3)7-13-11;1-7-3-9(12(13)14)4-8-5-11(2)6-15-10(7)8/h6-18H,19H2,1-5H3;5-12H,13H2,1-4H3;10-12H,8-9,13H2,1-7H3;4-6H,7H2,1,3H3;4-6H,7H2,1-3H3;2*4-6H,7H2,1-3H3;3-5H,6H2,1-2H3/q8*+1.
What are the key properties of 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)?
3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium) has a molecular weight of 1892.54 g/mol, XLogP of 22.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium) is sourced from PubChem (CID 158704776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).