3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid

C16H14ClN3O3 — CID 8973463

IUPAC3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(/C=N\Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C16H14ClN3O3/c1-10(21)19-13-5-2-11(3-6-13)9-18-20-15-8-12(16(22)23)4-7-14(15)17/h2-9,20H,1H3,(H,19,21)(H,22,23)/b18-9-
InChIKeyRKIHDHBPHYNSGY-NVMNQCDNSA-N
MW331.76 g/mol
LogP3.44
Rot. Bonds5

About 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid

3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid (PubChem CID 8973463) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
PubChem CID8973463
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(/C=N\Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C16H14ClN3O3/c1-10(21)19-13-5-2-11(3-6-13)9-18-20-15-8-12(16(22)23)4-7-14(15)17/h2-9,20H,1H3,(H,19,21)(H,22,23)/b18-9-
InChIKeyRKIHDHBPHYNSGY-NVMNQCDNSA-N
XLogP3.44
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.44
H-Bond Donors ≤ 53
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

4-chloro-3-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 8973534
4-chloro-3-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzoic acid
CID 8973444
4-chloro-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 8973526
4-chloro-3-[(2Z)-2-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 8974126
methyl 4-[(Z)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]benzoate
CID 8001515
N-[(4-acetamidophenyl)methylideneamino]-4-chlorobenzamide
CID 2691882
4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 9014672
3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292249
4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292207
N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 25251109
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
3-[(2Z)-2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8974021

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid (CID 8973463) is 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid is CC(=O)Nc1ccc(/C=N\Nc2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
The InChIKey is RKIHDHBPHYNSGY-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-10(21)19-13-5-2-11(3-6-13)9-18-20-15-8-12(16(22)23)4-7-14(15)17/h2-9,20H,1H3,(H,19,21)(H,22,23)/b18-9-.
What are the key properties of 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid?
3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid is sourced from PubChem (CID 8973463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).