4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

C16H12ClN3O4 — CID 6042050

IUPAC4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(N/N=C\c1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O4/c17-12-2-1-3-13(8-12)19-14(21)15(22)20-18-9-10-4-6-11(7-5-10)16(23)24/h1-9H,(H,19,21)(H,20,22)(H,23,24)/b18-9-
InChIKeyZQYABFCUQJFWCW-NVMNQCDNSA-N
MW345.74 g/mol
LogP2.13
Rot. Bonds4

About 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid

4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6042050) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID6042050
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(N/N=C\c1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O4/c17-12-2-1-3-13(8-12)19-14(21)15(22)20-18-9-10-4-6-11(7-5-10)16(23)24/h1-9H,(H,19,21)(H,20,22)(H,23,24)/b18-9-
InChIKeyZQYABFCUQJFWCW-NVMNQCDNSA-N
XLogP2.13
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-N'-[(4-hydroxyphenyl)methylideneamino]oxamide
CID 4245956
N-(3-chlorophenyl)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 136884193
N-(3-chlorophenyl)-N'-[(Z)-(3-hydroxyphenyl)methylideneamino]oxamide
CID 94848465
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3825243
N-(3-chlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3102361
N-(3-chlorophenyl)-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 136693036
N-(3-chlorophenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 606165
N-(3-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4578191
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 94832718
N'-[(4-chlorophenyl)methylideneamino]-N-naphthalen-2-yloxamide
CID 4178084
4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6896328

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid (CID 6042050) is 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is O=C(N/N=C\c1ccc(C(=O)O)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is ZQYABFCUQJFWCW-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-12-2-1-3-13(8-12)19-14(21)15(22)20-18-9-10-4-6-11(7-5-10)16(23)24/h1-9H,(H,19,21)(H,20,22)(H,23,24)/b18-9-.
What are the key properties of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 345.74 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6042050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).