4-methylheptanedinitrile

C8H12N2 — CID 12673956

IUPAC4-methylheptanedinitrile
SMILESCC(CCC#N)CCC#N
InChIInChI=1S/C8H12N2/c1-8(4-2-6-9)5-3-7-10/h8H,2-5H2,1H3
InChIKeyMHLRBJZQENMOLJ-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.23
Rot. Bonds4

About 4-methylheptanedinitrile

4-methylheptanedinitrile (PubChem CID 12673956) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 4-methylheptanedinitrile.

Molecular Properties

Compound Name4-methylheptanedinitrile
PubChem CID12673956
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name4-methylheptanedinitrile
SMILESCC(CCC#N)CCC#N
InChIInChI=1S/C8H12N2/c1-8(4-2-6-9)5-3-7-10/h8H,2-5H2,1H3
InChIKeyMHLRBJZQENMOLJ-UHFFFAOYSA-N
XLogP2.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methylheptanedinitrile 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-methylheptanedinitrile?
The IUPAC name of 4-methylheptanedinitrile (CID 12673956) is 4-methylheptanedinitrile.
What is the SMILES notation for 4-methylheptanedinitrile?
The canonical SMILES for 4-methylheptanedinitrile is CC(CCC#N)CCC#N.
What is the InChIKey of 4-methylheptanedinitrile?
The InChIKey is MHLRBJZQENMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-8(4-2-6-9)5-3-7-10/h8H,2-5H2,1H3.
What are the key properties of 4-methylheptanedinitrile?
4-methylheptanedinitrile has a molecular weight of 136.20 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptanedinitrile is sourced from PubChem (CID 12673956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).