2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid

C11H12N2O2 — CID 83881858

IUPAC2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccnc1C#N
InChIInChI=1S/C11H12N2O2/c1-7(2)10(11(14)15)8-4-3-5-13-9(8)6-12/h3-5,7,10H,1-2H3,(H,14,15)
InChIKeyPHCZLHHOOBVXNZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.78
Rot. Bonds3

About 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid

2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid (PubChem CID 83881858) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid
PubChem CID83881858
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccnc1C#N
InChIInChI=1S/C11H12N2O2/c1-7(2)10(11(14)15)8-4-3-5-13-9(8)6-12/h3-5,7,10H,1-2H3,(H,14,15)
InChIKeyPHCZLHHOOBVXNZ-UHFFFAOYSA-N
XLogP1.78
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-cyano-3-pyridinyl)-3-methylbutanoic 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

2-amino-2-(2-cyano-3-pyridinyl)acetic acid
CID 83874641
2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 62893418
(2R)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83193919
(2S)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83191619
S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821588
(2R)-2-amino-3-(2-cyano-3-pyridinyl)propanoic acid
CID 127019845
3-(2-oxopropyl)pyridine-2-carbonitrile
CID 69171955
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile
CID 170819530
3-methyl-2-quinolin-6-ylbutanoic acid
CID 81224451
2-[(2-cyano-3-pyridinyl)sulfonyl-propan-2-ylamino]acetic acid
CID 106593268
3-[(2-cyano-3-pyridinyl)sulfonylamino]butanoic acid
CID 106593255
2-furo[3,2-b]pyridin-2-yl-3-methylbutanoic acid
CID 84786549

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid (CID 83881858) is 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cccnc1C#N.
What is the InChIKey of 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid?
The InChIKey is PHCZLHHOOBVXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7(2)10(11(14)15)8-4-3-5-13-9(8)6-12/h3-5,7,10H,1-2H3,(H,14,15).
What are the key properties of 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid?
2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid is sourced from PubChem (CID 83881858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).