5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile

C9H11N3 — CID 10329580

IUPAC5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile
SMILESCN1CCC=C(CC#N)C1C#N
InChIInChI=1S/C9H11N3/c1-12-6-2-3-8(4-5-10)9(12)7-11/h3,9H,2,4,6H2,1H3
InChIKeyHIFLPWQDQVPRID-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.05
Rot. Bonds1

About 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile

5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile (PubChem CID 10329580) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile
PubChem CID10329580
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile
SMILESCN1CCC=C(CC#N)C1C#N
InChIInChI=1S/C9H11N3/c1-12-6-2-3-8(4-5-10)9(12)7-11/h3,9H,2,4,6H2,1H3
InChIKeyHIFLPWQDQVPRID-UHFFFAOYSA-N
XLogP1.05
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile?
The IUPAC name of 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile (CID 10329580) is 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile.
What is the SMILES notation for 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile?
The canonical SMILES for 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile is CN1CCC=C(CC#N)C1C#N.
What is the InChIKey of 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile?
The InChIKey is HIFLPWQDQVPRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-12-6-2-3-8(4-5-10)9(12)7-11/h3,9H,2,4,6H2,1H3.
What are the key properties of 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile?
5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile is sourced from PubChem (CID 10329580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).