(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'}

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Related Compounds

4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6483753
2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
N-[3-(acetylamino)phenyl]-2-(2-methylphenoxy)acetamide
CID 683793
N-(4-fluorobenzyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 3773633
(2Z)-2-(2-chloro-6-fluorobenzylidene)-2H-1,4-benzoxazin-3(4H)-one
CID 6008181
(2Z)-2-benzylidene-2H-1,4-benzoxazin-3(4H)-one
CID 12348491
3-(4-tert-butylphenyl)-N-(3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)acrylamide
CID 10172112
(E)-3-(4-tert-Butyl-phenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-acrylamide
CID 10215461
1-(2-ethylphenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)piperidine-4-carboxamide
CID 11501768
N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(3-(trifluoromethyl)phenyl)piperidine-4-carboxamide
CID 11582496
N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-m-tolylpiperidine-4-carboxamide
CID 11595736

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).