4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid

C11H13ClN2O3 — CID 65302439

IUPAC4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cccnc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)6-8(15)14-7-4-3-5-13-9(7)12/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCONLOFCJPQWNIX-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.17
Rot. Bonds4

About 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302439) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302439
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cccnc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)6-8(15)14-7-4-3-5-13-9(7)12/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCONLOFCJPQWNIX-UHFFFAOYSA-N
XLogP2.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-chloro-3-pyridinyl)-2-(methylamino)acetamide
CID 43222204
2-anilino-N-(2-chloro-3-pyridinyl)acetamide
CID 60661396
4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 83165894
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443407
(2R)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442603
2,2-dimethyl-4-oxo-4-(pyridazin-3-ylamino)butanoic acid
CID 116786342
2-amino-N-(2-chloro-3-pyridinyl)-2-methylbutanamide
CID 79797005
N-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propanamide
CID 60853808
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(2-chloro-3-pyridinyl)acetamide
CID 79653209
[(2-chloro-3-pyridinyl)amino]methanol;ethane
CID 158340560
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302439) is 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1cccnc1Cl)C(=O)O.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is CONLOFCJPQWNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-11(2,10(16)17)6-8(15)14-7-4-3-5-13-9(7)12/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).