2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid

C11H6ClN3O6 — CID 12897308

IUPAC2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid
SMILESN#Cc1cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c1Cl
InChIInChI=1S/C11H6ClN3O6/c12-7-4(3-13)1-5(14-8(16)10(18)19)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyLTSXIYKOKLEPEL-UHFFFAOYSA-N
MW311.64 g/mol
LogP0.26
Rot. Bonds2

About 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid

2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid (PubChem CID 12897308) has the molecular formula C11H6ClN3O6 and a molecular weight of 311.64 g/mol. Its IUPAC name is 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid
PubChem CID12897308
Molecular FormulaC11H6ClN3O6
Molecular Weight311.64 g/mol
Exact Mass310.99
IUPAC Name2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid
SMILESN#Cc1cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c1Cl
InChIInChI=1S/C11H6ClN3O6/c12-7-4(3-13)1-5(14-8(16)10(18)19)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyLTSXIYKOKLEPEL-UHFFFAOYSA-N
XLogP0.26
TPSA156.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid (CID 12897308) is 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid is N#Cc1cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c1Cl.
What is the InChIKey of 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid?
The InChIKey is LTSXIYKOKLEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O6/c12-7-4(3-13)1-5(14-8(16)10(18)19)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid?
2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid has a molecular weight of 311.64 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-cyano-5-(oxaloamino)anilino]-2-oxoacetic acid is sourced from PubChem (CID 12897308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).