5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile

C13H13ClN2 — CID 115766622

IUPAC5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile
SMILESCC1=CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C13H13ClN2/c1-10-4-6-16(7-5-10)13-3-2-12(14)8-11(13)9-15/h2-4,8H,5-7H2,1H3
InChIKeyBCZZNCIWKQBMSC-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.37
Rot. Bonds1

About 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile

5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile (PubChem CID 115766622) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile
PubChem CID115766622
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile
SMILESCC1=CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C13H13ClN2/c1-10-4-6-16(7-5-10)13-3-2-12(14)8-11(13)9-15/h2-4,8H,5-7H2,1H3
InChIKeyBCZZNCIWKQBMSC-UHFFFAOYSA-N
XLogP3.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
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5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 133282147
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
5-chloro-2-(3,4-dimethoxypyrrolidin-1-yl)benzonitrile
CID 103533385
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
CID 63620950
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 55195565
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile (CID 115766622) is 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile is CC1=CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile?
The InChIKey is BCZZNCIWKQBMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-10-4-6-16(7-5-10)13-3-2-12(14)8-11(13)9-15/h2-4,8H,5-7H2,1H3.
What are the key properties of 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile?
5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile has a molecular weight of 232.71 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzonitrile is sourced from PubChem (CID 115766622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).