2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid

C14H13N3O2 — CID 28952125

IUPAC2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid
SMILESCN(CCC#N)c1nc2ccccc2cc1C(=O)O
InChIInChI=1S/C14H13N3O2/c1-17(8-4-7-15)13-11(14(18)19)9-10-5-2-3-6-12(10)16-13/h2-3,5-6,9H,4,8H2,1H3,(H,18,19)
InChIKeyCBANHDYTDHVKTF-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.28
Rot. Bonds4

About 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid

2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid (PubChem CID 28952125) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid
PubChem CID28952125
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid
SMILESCN(CCC#N)c1nc2ccccc2cc1C(=O)O
InChIInChI=1S/C14H13N3O2/c1-17(8-4-7-15)13-11(14(18)19)9-10-5-2-3-6-12(10)16-13/h2-3,5-6,9H,4,8H2,1H3,(H,18,19)
InChIKeyCBANHDYTDHVKTF-UHFFFAOYSA-N
XLogP2.28
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic 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-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid?
The IUPAC name of 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid (CID 28952125) is 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid is CN(CCC#N)c1nc2ccccc2cc1C(=O)O.
What is the InChIKey of 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid?
The InChIKey is CBANHDYTDHVKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-17(8-4-7-15)13-11(14(18)19)9-10-5-2-3-6-12(10)16-13/h2-3,5-6,9H,4,8H2,1H3,(H,18,19).
What are the key properties of 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid?
2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid has a molecular weight of 255.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 28952125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).