1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile

C13H14N2 — CID 12883454

IUPAC1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)CCC1
InChIInChI=1S/C13H14N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-8,10H2
InChIKeyZMASGHFMZPQSQI-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.69
Rot. Bonds2

About 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile

1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile (PubChem CID 12883454) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile
PubChem CID12883454
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)CCC1
InChIInChI=1S/C13H14N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-8,10H2
InChIKeyZMASGHFMZPQSQI-UHFFFAOYSA-N
XLogP2.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(1-benzylpiperidin-4-yl)benzonitrile
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1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile
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1-benzyl-2,4-dihydropyridin-3-imine
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3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile?
The IUPAC name of 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile (CID 12883454) is 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile?
The canonical SMILES for 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile is N#CC1=CN(Cc2ccccc2)CCC1.
What is the InChIKey of 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile?
The InChIKey is ZMASGHFMZPQSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-8,10H2.
What are the key properties of 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile?
1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile is sourced from PubChem (CID 12883454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).