3-(cyanomethyl)octanedinitrile

C10H13N3 — CID 122418868

IUPAC3-(cyanomethyl)octanedinitrile
SMILESN#CCCCCC(CC#N)CC#N
InChIInChI=1S/C10H13N3/c11-7-3-1-2-4-10(5-8-12)6-9-13/h10H,1-6H2
InChIKeyAJCCQZQMRCHJTK-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.51
Rot. Bonds6

About 3-(cyanomethyl)octanedinitrile

3-(cyanomethyl)octanedinitrile (PubChem CID 122418868) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(cyanomethyl)octanedinitrile.

Molecular Properties

Compound Name3-(cyanomethyl)octanedinitrile
PubChem CID122418868
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name3-(cyanomethyl)octanedinitrile
SMILESN#CCCCCC(CC#N)CC#N
InChIInChI=1S/C10H13N3/c11-7-3-1-2-4-10(5-8-12)6-9-13/h10H,1-6H2
InChIKeyAJCCQZQMRCHJTK-UHFFFAOYSA-N
XLogP2.51
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyanomethyl)octanedinitrile?
The IUPAC name of 3-(cyanomethyl)octanedinitrile (CID 122418868) is 3-(cyanomethyl)octanedinitrile.
What is the SMILES notation for 3-(cyanomethyl)octanedinitrile?
The canonical SMILES for 3-(cyanomethyl)octanedinitrile is N#CCCCCC(CC#N)CC#N.
What is the InChIKey of 3-(cyanomethyl)octanedinitrile?
The InChIKey is AJCCQZQMRCHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c11-7-3-1-2-4-10(5-8-12)6-9-13/h10H,1-6H2.
What are the key properties of 3-(cyanomethyl)octanedinitrile?
3-(cyanomethyl)octanedinitrile has a molecular weight of 175.23 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)octanedinitrile is sourced from PubChem (CID 122418868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).