2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid

C9H5ClN2O3 — CID 43444982

IUPAC2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid
SMILESN#Cc1ccc(NC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C9H5ClN2O3/c10-7-3-6(2-1-5(7)4-11)12-8(13)9(14)15/h1-3H,(H,12,13)(H,14,15)
InChIKeyKRCZWNYFBSUMLZ-UHFFFAOYSA-N
MW224.60 g/mol
LogP1.23
Rot. Bonds1

About 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid

2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid (PubChem CID 43444982) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid
PubChem CID43444982
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid
SMILESN#Cc1ccc(NC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C9H5ClN2O3/c10-7-3-6(2-1-5(7)4-11)12-8(13)9(14)15/h1-3H,(H,12,13)(H,14,15)
InChIKeyKRCZWNYFBSUMLZ-UHFFFAOYSA-N
XLogP1.23
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lodoxamide
CID 44564
2-(3-Cyanoanilino)-2-oxoacetic acid
CID 16112020
2-(4-Cyanoanilino)-2-oxoacetic acid
CID 20391938
2-(4-Chloro-3-cyanoanilino)-2-oxoacetic acid
CID 85857241
2-[4-Chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid
CID 12897308
Acetic acid, [(2-cyanophenyl)amino]oxo-
CID 16112043
2-(2-Chloro-5-cyanoanilino)-2-oxoacetic acid
CID 20391932
(2S)-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-methyl-3-pyrrolidin-1-ylpropanamide
CID 132227436
2-chloro-N-(3-chloro-4-cyanophenyl)acetamide
CID 2466468
Ethyl 2-(3-chloro-2-cyanoanilino)-2-oxoacetate
CID 12715755
[(5-Chloro-2-methylphenyl)amino](oxo)acetic acid
CID 2925487
N~1~-(3-chloro-4-methylphenyl)ethanediamide
CID 1712973

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid (CID 43444982) is 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid is N#Cc1ccc(NC(=O)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid?
The InChIKey is KRCZWNYFBSUMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c10-7-3-6(2-1-5(7)4-11)12-8(13)9(14)15/h1-3H,(H,12,13)(H,14,15).
What are the key properties of 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid?
2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid has a molecular weight of 224.60 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid is sourced from PubChem (CID 43444982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).