3-methylheptanedinitrile

C8H12N2 — CID 91621031

IUPAC3-methylheptanedinitrile
SMILESCC(CC#N)CCCC#N
InChIInChI=1S/C8H12N2/c1-8(5-7-10)4-2-3-6-9/h8H,2-5H2,1H3
InChIKeyXWKHZCJVMBUPDS-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.23
Rot. Bonds4

About 3-methylheptanedinitrile

3-methylheptanedinitrile (PubChem CID 91621031) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3-methylheptanedinitrile.

Molecular Properties

Compound Name3-methylheptanedinitrile
PubChem CID91621031
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3-methylheptanedinitrile
SMILESCC(CC#N)CCCC#N
InChIInChI=1S/C8H12N2/c1-8(5-7-10)4-2-3-6-9/h8H,2-5H2,1H3
InChIKeyXWKHZCJVMBUPDS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptanedinitrile?
The IUPAC name of 3-methylheptanedinitrile (CID 91621031) is 3-methylheptanedinitrile.
What is the SMILES notation for 3-methylheptanedinitrile?
The canonical SMILES for 3-methylheptanedinitrile is CC(CC#N)CCCC#N.
What is the InChIKey of 3-methylheptanedinitrile?
The InChIKey is XWKHZCJVMBUPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-8(5-7-10)4-2-3-6-9/h8H,2-5H2,1H3.
What are the key properties of 3-methylheptanedinitrile?
3-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 3-methylheptanedinitrile is sourced from PubChem (CID 91621031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).