4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid

C13H12N4O2 — CID 64624771

IUPAC4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid
SMILESCN(CCC#N)c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H12N4O2/c1-17(8-4-7-14)12-9-5-2-3-6-10(9)15-16-11(12)13(18)19/h2-3,5-6H,4,8H2,1H3,(H,18,19)
InChIKeyUWCUSVIWXQTUDV-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.68
Rot. Bonds4

About 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid

4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid (PubChem CID 64624771) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid
PubChem CID64624771
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid
SMILESCN(CCC#N)c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H12N4O2/c1-17(8-4-7-14)12-9-5-2-3-6-10(9)15-16-11(12)13(18)19/h2-3,5-6H,4,8H2,1H3,(H,18,19)
InChIKeyUWCUSVIWXQTUDV-UHFFFAOYSA-N
XLogP1.68
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-cyanoethyl(methyl)amino]cinnoline-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 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid (CID 64624771) is 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid is CN(CCC#N)c1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid?
The InChIKey is UWCUSVIWXQTUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-17(8-4-7-14)12-9-5-2-3-6-10(9)15-16-11(12)13(18)19/h2-3,5-6H,4,8H2,1H3,(H,18,19).
What are the key properties of 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid?
4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(methyl)amino]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64624771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).