3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile

C14H16N4 — CID 55212208

IUPAC3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)c1cnnc2ccccc12
InChIInChI=1S/C14H16N4/c1-11(2)18(9-5-8-15)14-10-16-17-13-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,9H2,1-2H3
InChIKeyKVCUETTZCCQRSV-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.76
Rot. Bonds4

About 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile

3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile (PubChem CID 55212208) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile
PubChem CID55212208
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)c1cnnc2ccccc12
InChIInChI=1S/C14H16N4/c1-11(2)18(9-5-8-15)14-10-16-17-13-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,9H2,1-2H3
InChIKeyKVCUETTZCCQRSV-UHFFFAOYSA-N
XLogP2.76
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.76
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(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile (CID 55212208) is 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile is CC(C)N(CCC#N)c1cnnc2ccccc12.
What is the InChIKey of 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile?
The InChIKey is KVCUETTZCCQRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-11(2)18(9-5-8-15)14-10-16-17-13-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,9H2,1-2H3.
What are the key properties of 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile?
3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 55212208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).