4-benzyl-6-nitro-1,4-benzoxazin-3-one

C15H12N2O4 — CID 75537466

IUPAC4-benzyl-6-nitro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2N1Cc1ccccc1
InChIInChI=1S/C15H12N2O4/c18-15-10-21-14-7-6-12(17(19)20)8-13(14)16(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyRWOCZANMDBCTGV-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.52
Rot. Bonds3

About 4-benzyl-6-nitro-1,4-benzoxazin-3-one

4-benzyl-6-nitro-1,4-benzoxazin-3-one (PubChem CID 75537466) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-benzyl-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-6-nitro-1,4-benzoxazin-3-one
PubChem CID75537466
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-benzyl-6-nitro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2N1Cc1ccccc1
InChIInChI=1S/C15H12N2O4/c18-15-10-21-14-7-6-12(17(19)20)8-13(14)16(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyRWOCZANMDBCTGV-UHFFFAOYSA-N
XLogP2.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-benzyl-6-nitro-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-6-nitro-1,4-benzoxazin-3-one (CID 75537466) is 4-benzyl-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-6-nitro-1,4-benzoxazin-3-one is O=C1COc2ccc([N+](=O)[O-])cc2N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is RWOCZANMDBCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-15-10-21-14-7-6-12(17(19)20)8-13(14)16(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 4-benzyl-6-nitro-1,4-benzoxazin-3-one?
4-benzyl-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 284.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 75537466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).