4-methylpiperidine-1-carbonitrile

C7H12N2 — CID 13442629

IUPAC4-methylpiperidine-1-carbonitrile
SMILESCC1CCN(C#N)CC1
InChIInChI=1S/C7H12N2/c1-7-2-4-9(6-8)5-3-7/h7H,2-5H2,1H3
InChIKeyKUPICCWIGKOYDJ-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.20
Rot. Bonds

About 4-methylpiperidine-1-carbonitrile

4-methylpiperidine-1-carbonitrile (PubChem CID 13442629) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 4-methylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name4-methylpiperidine-1-carbonitrile
PubChem CID13442629
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name4-methylpiperidine-1-carbonitrile
SMILESCC1CCN(C#N)CC1
InChIInChI=1S/C7H12N2/c1-7-2-4-9(6-8)5-3-7/h7H,2-5H2,1H3
InChIKeyKUPICCWIGKOYDJ-UHFFFAOYSA-N
XLogP1.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpiperidine-1-carbonitrile?
The IUPAC name of 4-methylpiperidine-1-carbonitrile (CID 13442629) is 4-methylpiperidine-1-carbonitrile.
What is the SMILES notation for 4-methylpiperidine-1-carbonitrile?
The canonical SMILES for 4-methylpiperidine-1-carbonitrile is CC1CCN(C#N)CC1.
What is the InChIKey of 4-methylpiperidine-1-carbonitrile?
The InChIKey is KUPICCWIGKOYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-7-2-4-9(6-8)5-3-7/h7H,2-5H2,1H3.
What are the key properties of 4-methylpiperidine-1-carbonitrile?
4-methylpiperidine-1-carbonitrile has a molecular weight of 124.19 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperidine-1-carbonitrile is sourced from PubChem (CID 13442629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).