(2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate

C10H11ClN2O4 — CID 139076387

IUPAC(2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate
SMILESC/C(=N\NC(=O)c1ccc(Cl)cc1)C(=O)O.O
InChIInChI=1S/C10H9ClN2O3.H2O/c1-6(10(15)16)12-13-9(14)7-2-4-8(11)5-3-7;/h2-5H,1H3,(H,13,14)(H,15,16);1H2/b12-6+;
InChIKeyKRUTZKLJECYDSE-WXIWBVQFSA-N
MW258.66 g/mol
LogP0.71
Rot. Bonds3

About (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate

(2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate (PubChem CID 139076387) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate.

Molecular Properties

Compound Name(2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate
PubChem CID139076387
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name(2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate
SMILESC/C(=N\NC(=O)c1ccc(Cl)cc1)C(=O)O.O
InChIInChI=1S/C10H9ClN2O3.H2O/c1-6(10(15)16)12-13-9(14)7-2-4-8(11)5-3-7;/h2-5H,1H3,(H,13,14)(H,15,16);1H2/b12-6+;
InChIKeyKRUTZKLJECYDSE-WXIWBVQFSA-N
XLogP0.71
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 50.71
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

N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
4-chloro-N-[(Z)-1,1,1-trifluoropropan-2-ylideneamino]benzamide
CID 59956653
4-chloro-N-[(Z)-1-cyclopropylethylideneamino]benzamide
CID 5398069
4-chloro-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 3643342
4-chloro-N-[1-(2,2,3,3-tetramethylcyclopropyl)ethylideneamino]benzamide
CID 678796
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-acetyl-4-chlorobenzamide
CID 11735747
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-4-chlorobenzamide
CID 5416580
N-[(E)-[1-(4-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164622542
(2E)-2-[(3-hydroxybenzoyl)hydrazinylidene]propanoic acid
CID 102524211
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-phenylbenzamide
CID 4099820

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate?
The IUPAC name of (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate (CID 139076387) is (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate.
What is the SMILES notation for (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate?
The canonical SMILES for (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate is C/C(=N\NC(=O)c1ccc(Cl)cc1)C(=O)O.O.
What is the InChIKey of (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate?
The InChIKey is KRUTZKLJECYDSE-WXIWBVQFSA-N. The full InChI is InChI=1S/C10H9ClN2O3.H2O/c1-6(10(15)16)12-13-9(14)7-2-4-8(11)5-3-7;/h2-5H,1H3,(H,13,14)(H,15,16);1H2/b12-6+;.
What are the key properties of (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate?
(2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate has a molecular weight of 258.66 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorobenzoyl)hydrazinylidene]propanoic acid;hydrate is sourced from PubChem (CID 139076387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).