6-aminohexanenitrile

C6H12N2 — CID 17079

IUPAC6-aminohexanenitrile
SMILESN#CCCCCCN
InChIInChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h1-5,7H2
InChIKeyKBMSFJFLSXLIDJ-UHFFFAOYSA-N
MW112.18 g/mol
LogP1.03
Rot. Bonds4

About 6-aminohexanenitrile

6-aminohexanenitrile (PubChem CID 17079) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 6-aminohexanenitrile.

Molecular Properties

Compound Name6-aminohexanenitrile
PubChem CID17079
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name6-aminohexanenitrile
SMILESN#CCCCCCN
InChIInChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h1-5,7H2
InChIKeyKBMSFJFLSXLIDJ-UHFFFAOYSA-N
XLogP1.03
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 6-aminohexanenitrile?
The IUPAC name of 6-aminohexanenitrile (CID 17079) is 6-aminohexanenitrile.
What is the SMILES notation for 6-aminohexanenitrile?
The canonical SMILES for 6-aminohexanenitrile is N#CCCCCCN.
What is the InChIKey of 6-aminohexanenitrile?
The InChIKey is KBMSFJFLSXLIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h1-5,7H2.
What are the key properties of 6-aminohexanenitrile?
6-aminohexanenitrile has a molecular weight of 112.18 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanenitrile is sourced from PubChem (CID 17079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).