1-methyl-4-oxopiperidine-3-carbonitrile

C7H10N2O — CID 3141120

IUPAC1-methyl-4-oxopiperidine-3-carbonitrile
SMILESCN1CCC(=O)C(C#N)C1
InChIInChI=1S/C7H10N2O/c1-9-3-2-7(10)6(4-8)5-9/h6H,2-3,5H2,1H3
InChIKeyKAUIYKXQTLOQLX-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.03
Rot. Bonds

About 1-methyl-4-oxopiperidine-3-carbonitrile

1-methyl-4-oxopiperidine-3-carbonitrile (PubChem CID 3141120) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-methyl-4-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-oxopiperidine-3-carbonitrile
PubChem CID3141120
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name1-methyl-4-oxopiperidine-3-carbonitrile
SMILESCN1CCC(=O)C(C#N)C1
InChIInChI=1S/C7H10N2O/c1-9-3-2-7(10)6(4-8)5-9/h6H,2-3,5H2,1H3
InChIKeyKAUIYKXQTLOQLX-UHFFFAOYSA-N
XLogP0.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-methyl-4-oxopiperidine-3-carbonitrile (CID 3141120) is 1-methyl-4-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-methyl-4-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-methyl-4-oxopiperidine-3-carbonitrile is CN1CCC(=O)C(C#N)C1.
What is the InChIKey of 1-methyl-4-oxopiperidine-3-carbonitrile?
The InChIKey is KAUIYKXQTLOQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-9-3-2-7(10)6(4-8)5-9/h6H,2-3,5H2,1H3.
What are the key properties of 1-methyl-4-oxopiperidine-3-carbonitrile?
1-methyl-4-oxopiperidine-3-carbonitrile has a molecular weight of 138.17 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 3141120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).