2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one

C15H10N2O4 — CID 10016605

IUPAC2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
SMILESCc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C15H10N2O4/c1-9-4-2-3-5-11(9)14-16-13-7-6-10(17(19)20)8-12(13)15(18)21-14/h2-8H,1H3
InChIKeyKGZLFRKSRILGTQ-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.07
Rot. Bonds2

About 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one

2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one (PubChem CID 10016605) has the molecular formula C15H10N2O4 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
PubChem CID10016605
Molecular FormulaC15H10N2O4
Molecular Weight282.25 g/mol
Exact Mass282.06
IUPAC Name2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
SMILESCc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C15H10N2O4/c1-9-4-2-3-5-11(9)14-16-13-7-6-10(17(19)20)8-12(13)15(18)21-14/h2-8H,1H3
InChIKeyKGZLFRKSRILGTQ-UHFFFAOYSA-N
XLogP3.07
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
CID 102242119
6-(4-chlorophenyl)-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 23630817
6-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400770
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol
CID 135511712
7-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400771
8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
CID 728392
[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 752378
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
CID 2904571
2-(2-amino-5-methylphenyl)-6-methyl-3,1-benzoxazin-4-one
CID 15940445

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one (CID 10016605) is 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one is Cc1ccccc1-c1nc2ccc([N+](=O)[O-])cc2c(=O)o1.
What is the InChIKey of 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one?
The InChIKey is KGZLFRKSRILGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c1-9-4-2-3-5-11(9)14-16-13-7-6-10(17(19)20)8-12(13)15(18)21-14/h2-8H,1H3.
What are the key properties of 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one?
2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one has a molecular weight of 282.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one is sourced from PubChem (CID 10016605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).