4-(3-chloroanilino)-4-oxobutanoic acid

C10H10ClNO3 — CID 749489

IUPAC4-(3-chloroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
InChIKeyFUYXHCXIVNUOJX-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.14
Rot. Bonds4

About 4-(3-chloroanilino)-4-oxobutanoic acid

4-(3-chloroanilino)-4-oxobutanoic acid (PubChem CID 749489) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 4-(3-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)-4-oxobutanoic acid
PubChem CID749489
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name4-(3-chloroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
InChIKeyFUYXHCXIVNUOJX-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
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N-(3-chlorophenyl)pivalamide
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N-(3-Chlorophenyl)-3-oxobutanamide
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6-[(2,5-Dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2930332
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CID 3246802
4'-Chlorosuccinanilic acid
CID 223382
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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloroanilino)-4-oxobutanoic acid (CID 749489) is 4-(3-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloroanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloroanilino)-4-oxobutanoic acid?
The InChIKey is FUYXHCXIVNUOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15).
What are the key properties of 4-(3-chloroanilino)-4-oxobutanoic acid?
4-(3-chloroanilino)-4-oxobutanoic acid has a molecular weight of 227.65 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 749489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).