4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid

C15H13ClN2O2 — CID 154860919

IUPAC4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\Nc1ccccc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13ClN2O2/c1-10(11-6-8-12(9-7-11)15(19)20)17-18-14-5-3-2-4-13(14)16/h2-9,18H,1H3,(H,19,20)/b17-10+
InChIKeyRAFIWWUDPJLFKO-LICLKQGHSA-N
MW288.73 g/mol
LogP3.87
Rot. Bonds4

About 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid

4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid (PubChem CID 154860919) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
PubChem CID154860919
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\Nc1ccccc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13ClN2O2/c1-10(11-6-8-12(9-7-11)15(19)20)17-18-14-5-3-2-4-13(14)16/h2-9,18H,1H3,(H,19,20)/b17-10+
InChIKeyRAFIWWUDPJLFKO-LICLKQGHSA-N
XLogP3.87
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-chloro-N-[1-(4-methoxyphenyl)ethylideneamino]aniline
CID 84921584
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
2-chloro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 16555887
4-chloro-3-[(2Z)-2-(1-pyridin-2-ylethylidene)hydrazinyl]benzoic acid
CID 8973589
4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid
CID 167909211
(2E)-2-chloro-2-[(2-chlorophenyl)hydrazinylidene]acetic acid
CID 87583449
N-(benzhydrylideneamino)-2-chloroaniline
CID 11515058
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8973961
4-chloro-3-[(2Z)-2-[1-(2,6-difluorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 8973586
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956
2-chloro-N-[(E)-1-nitroethylideneamino]aniline
CID 170698173
2-chloro-N-(1-thiophen-2-ylethylideneamino)aniline
CID 3463162

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid (CID 154860919) is 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid is C/C(=N\Nc1ccccc1Cl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is RAFIWWUDPJLFKO-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-10(11-6-8-12(9-7-11)15(19)20)17-18-14-5-3-2-4-13(14)16/h2-9,18H,1H3,(H,19,20)/b17-10+.
What are the key properties of 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid?
4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 288.73 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 154860919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).