4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid

C10H8ClNO3 — CID 54241636

IUPAC4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
SMILES[H]/N=C(/CC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C10H8ClNO3/c11-7-3-1-2-6(4-7)9(13)5-8(12)10(14)15/h1-4,12H,5H2,(H,14,15)/b12-8-
InChIKeyQQKPTECPKGYUSD-WQLSENKSSA-N
MW225.63 g/mol
LogP2.02
Rot. Bonds4

About 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid

4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid (PubChem CID 54241636) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
PubChem CID54241636
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
SMILES[H]/N=C(/CC(=O)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C10H8ClNO3/c11-7-3-1-2-6(4-7)9(13)5-8(12)10(14)15/h1-4,12H,5H2,(H,14,15)/b12-8-
InChIKeyQQKPTECPKGYUSD-WQLSENKSSA-N
XLogP2.02
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid
CID 91931208
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide
CID 89376126
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
3-(3-chlorophenyl)-3-iminopropanal
CID 86737070
2-(benzenesulfinyl)-1-(3-chlorophenyl)ethanone
CID 64636282
benzoic acid;3-chlorobenzoic acid
CID 162034638
1-(3-chlorophenyl)ethanimine;hydrate
CID 162337384

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid (CID 54241636) is 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid is [H]/N=C(/CC(=O)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid?
The InChIKey is QQKPTECPKGYUSD-WQLSENKSSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-7-3-1-2-6(4-7)9(13)5-8(12)10(14)15/h1-4,12H,5H2,(H,14,15)/b12-8-.
What are the key properties of 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid?
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid has a molecular weight of 225.63 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid is sourced from PubChem (CID 54241636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).