6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one

C16H14ClN3O2 — CID 9211664

IUPAC6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
SMILESC/C(=N/Nc1ccccc1Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H14ClN3O2/c1-10(19-20-13-5-3-2-4-12(13)17)11-6-7-15-14(8-11)18-16(21)9-22-15/h2-8,20H,9H2,1H3,(H,18,21)/b19-10-
InChIKeyJCLBYPLULKBCTG-GRSHGNNSSA-N
MW315.76 g/mol
LogP3.51
Rot. Bonds3

About 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one

6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 9211664) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
PubChem CID9211664
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
SMILESC/C(=N/Nc1ccccc1Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H14ClN3O2/c1-10(19-20-13-5-3-2-4-12(13)17)11-6-7-15-14(8-11)18-16(21)9-22-15/h2-8,20H,9H2,1H3,(H,18,21)/b19-10-
InChIKeyJCLBYPLULKBCTG-GRSHGNNSSA-N
XLogP3.51
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-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

Related Compounds

6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211607
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
2,5-dichloro-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzamide
CID 9233411
methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
CID 9211787
2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]pyridine-3-carboxamide
CID 9211562
1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
CID 9217000
N-[2-(dimethylamino)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 86929686
N-(2-bromophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763814
2-(4-methylanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035669
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one (CID 9211664) is 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one is C/C(=N/Nc1ccccc1Cl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JCLBYPLULKBCTG-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10(19-20-13-5-3-2-4-12(13)17)11-6-7-15-14(8-11)18-16(21)9-22-15/h2-8,20H,9H2,1H3,(H,18,21)/b19-10-.
What are the key properties of 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 315.76 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 9211664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).