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

C17H16ClN3O2 — CID 9211607

IUPAC6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
SMILESC/C(=N/Nc1ccc(C)c(Cl)c1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H16ClN3O2/c1-10-3-5-13(8-14(10)18)21-20-11(2)12-4-6-16-15(7-12)19-17(22)9-23-16/h3-8,21H,9H2,1-2H3,(H,19,22)/b20-11-
InChIKeyHGMMQZMNSISCHD-JAIQZWGSSA-N
MW329.79 g/mol
LogP3.82
Rot. Bonds3

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

6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 9211607) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
PubChem CID9211607
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
SMILESC/C(=N/Nc1ccc(C)c(Cl)c1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H16ClN3O2/c1-10-3-5-13(8-14(10)18)21-20-11(2)12-4-6-16-15(7-12)19-17(22)9-23-16/h3-8,21H,9H2,1-2H3,(H,19,22)/b20-11-
InChIKeyHGMMQZMNSISCHD-JAIQZWGSSA-N
XLogP3.82
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.82
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'}

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Related Compounds

6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
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-(4-methylanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035669
2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
CID 9217000
N-(4-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763806
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]pyridine-3-carboxamide
CID 9211562
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate
CID 116828018

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one (CID 9211607) is 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one is C/C(=N/Nc1ccc(C)c(Cl)c1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HGMMQZMNSISCHD-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-10-3-5-13(8-14(10)18)21-20-11(2)12-4-6-16-15(7-12)19-17(22)9-23-16/h3-8,21H,9H2,1-2H3,(H,19,22)/b20-11-.
What are the key properties of 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 329.79 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 9211607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).