2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile

C17H18N2O2 — CID 60976091

IUPAC2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile
SMILESN#CC(C1CCCCC1)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C17H18N2O2/c18-11-15(12-6-2-1-3-7-12)19-16(20)10-13-8-4-5-9-14(13)17(19)21/h4-5,8-9,12,15H,1-3,6-7,10H2
InChIKeyDCEOLWOAUGGYCG-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.68
Rot. Bonds2

About 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile

2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile (PubChem CID 60976091) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile
PubChem CID60976091
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile
SMILESN#CC(C1CCCCC1)N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C17H18N2O2/c18-11-15(12-6-2-1-3-7-12)19-16(20)10-13-8-4-5-9-14(13)17(19)21/h4-5,8-9,12,15H,1-3,6-7,10H2
InChIKeyDCEOLWOAUGGYCG-UHFFFAOYSA-N
XLogP2.68
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)propanenitrile
CID 55029145
2-(2-amino-1-cyclopropylethyl)-4H-isoquinoline-1,3-dione
CID 65193492
2-cycloheptyl-4H-isoquinoline-1,3-dione
CID 82132343
2-cyclohexyl-2-(4-methyl-2,6-dioxopiperidin-1-yl)acetonitrile
CID 62933976
2-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 43123754
2-(3-oxopentan-2-yl)-4H-isoquinoline-1,3-dione
CID 64866505
2-(1-hydroxy-3-methylbutan-2-yl)-4H-isoquinoline-1,3-dione
CID 79244253
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide
CID 142327337
2-(1,3-dioxo-4H-isoquinolin-2-yl)butanamide
CID 165354402
2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile
CID 43089357
2-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)acetic acid
CID 175668471
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methylbutanamide;ethane;molecular hydrogen
CID 144947828

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile?
The IUPAC name of 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile (CID 60976091) is 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile?
The canonical SMILES for 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile is N#CC(C1CCCCC1)N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile?
The InChIKey is DCEOLWOAUGGYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-11-15(12-6-2-1-3-7-12)19-16(20)10-13-8-4-5-9-14(13)17(19)21/h4-5,8-9,12,15H,1-3,6-7,10H2.
What are the key properties of 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile?
2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetonitrile is sourced from PubChem (CID 60976091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).