2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile

C17H20N2O — CID 2946821

IUPAC2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2CCN1C(=O)C1CCCCC1
InChIInChI=1S/C17H20N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h4-6,9,14,16H,1-3,7-8,10-11H2
InChIKeyHGZHOJIUZVWNQK-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.22
Rot. Bonds1

About 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile

2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (PubChem CID 2946821) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
PubChem CID2946821
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILESN#CC1c2ccccc2CCN1C(=O)C1CCCCC1
InChIInChI=1S/C17H20N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h4-6,9,14,16H,1-3,7-8,10-11H2
InChIKeyHGZHOJIUZVWNQK-UHFFFAOYSA-N
XLogP3.22
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile (CID 2946821) is 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is N#CC1c2ccccc2CCN1C(=O)C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
The InChIKey is HGZHOJIUZVWNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h4-6,9,14,16H,1-3,7-8,10-11H2.
What are the key properties of 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile?
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 2946821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).