(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one

C15H12N2O2 — CID 28862933

IUPAC(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C15H12N2O2/c16-11-6-7-13-12(9-11)17-15(18)14(19-13)8-10-4-2-1-3-5-10/h1-9H,16H2,(H,17,18)/b14-8+
InChIKeySHGNRTOUMIFVQQ-RIYZIHGNSA-N
MW252.27 g/mol
LogP2.64
Rot. Bonds1

About (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one

(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one (PubChem CID 28862933) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
PubChem CID28862933
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C15H12N2O2/c16-11-6-7-13-12(9-11)17-15(18)14(19-13)8-10-4-2-1-3-5-10/h1-9H,16H2,(H,17,18)/b14-8+
InChIKeySHGNRTOUMIFVQQ-RIYZIHGNSA-N
XLogP2.64
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-6-amino-2-benzylidene-4H-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 (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one (CID 28862933) is (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one is Nc1ccc2c(c1)NC(=O)/C(=C\c1ccccc1)O2.
What is the InChIKey of (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one?
The InChIKey is SHGNRTOUMIFVQQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H12N2O2/c16-11-6-7-13-12(9-11)17-15(18)14(19-13)8-10-4-2-1-3-5-10/h1-9H,16H2,(H,17,18)/b14-8+.
What are the key properties of (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one?
(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one has a molecular weight of 252.27 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).