3-[cinnolin-4-yl(methyl)amino]propanenitrile

C12H12N4 — CID 63588442

IUPAC3-[cinnolin-4-yl(methyl)amino]propanenitrile
SMILESCN(CCC#N)c1cnnc2ccccc12
InChIInChI=1S/C12H12N4/c1-16(8-4-7-13)12-9-14-15-11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,8H2,1H3
InChIKeyRSMLXHHPKPYPOL-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.98
Rot. Bonds3

About 3-[cinnolin-4-yl(methyl)amino]propanenitrile

3-[cinnolin-4-yl(methyl)amino]propanenitrile (PubChem CID 63588442) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-[cinnolin-4-yl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cinnolin-4-yl(methyl)amino]propanenitrile
PubChem CID63588442
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name3-[cinnolin-4-yl(methyl)amino]propanenitrile
SMILESCN(CCC#N)c1cnnc2ccccc12
InChIInChI=1S/C12H12N4/c1-16(8-4-7-13)12-9-14-15-11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,8H2,1H3
InChIKeyRSMLXHHPKPYPOL-UHFFFAOYSA-N
XLogP1.98
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cinnolin-4-yl(methyl)amino]propanenitrile?
The IUPAC name of 3-[cinnolin-4-yl(methyl)amino]propanenitrile (CID 63588442) is 3-[cinnolin-4-yl(methyl)amino]propanenitrile.
What is the SMILES notation for 3-[cinnolin-4-yl(methyl)amino]propanenitrile?
The canonical SMILES for 3-[cinnolin-4-yl(methyl)amino]propanenitrile is CN(CCC#N)c1cnnc2ccccc12.
What is the InChIKey of 3-[cinnolin-4-yl(methyl)amino]propanenitrile?
The InChIKey is RSMLXHHPKPYPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-16(8-4-7-13)12-9-14-15-11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,8H2,1H3.
What are the key properties of 3-[cinnolin-4-yl(methyl)amino]propanenitrile?
3-[cinnolin-4-yl(methyl)amino]propanenitrile has a molecular weight of 212.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cinnolin-4-yl(methyl)amino]propanenitrile is sourced from PubChem (CID 63588442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).