7-(1H-isoquinolin-2-yl)heptanenitrile

C16H20N2 — CID 56622797

IUPAC7-(1H-isoquinolin-2-yl)heptanenitrile
SMILESN#CCCCCCCN1C=Cc2ccccc2C1
InChIInChI=1S/C16H20N2/c17-11-6-2-1-3-7-12-18-13-10-15-8-4-5-9-16(15)14-18/h4-5,8-10,13H,1-3,6-7,12,14H2
InChIKeyZOXLXDMMMYSAMV-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.95
Rot. Bonds6

About 7-(1H-isoquinolin-2-yl)heptanenitrile

7-(1H-isoquinolin-2-yl)heptanenitrile (PubChem CID 56622797) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 7-(1H-isoquinolin-2-yl)heptanenitrile.

Molecular Properties

Compound Name7-(1H-isoquinolin-2-yl)heptanenitrile
PubChem CID56622797
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name7-(1H-isoquinolin-2-yl)heptanenitrile
SMILESN#CCCCCCCN1C=Cc2ccccc2C1
InChIInChI=1S/C16H20N2/c17-11-6-2-1-3-7-12-18-13-10-15-8-4-5-9-16(15)14-18/h4-5,8-10,13H,1-3,6-7,12,14H2
InChIKeyZOXLXDMMMYSAMV-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecyl-1H-isoquinoline
CID 67229467
2-(4,4,4-trifluorobutyl)-1H-isoquinoline
CID 70405609
4-(1,3-dihydroisoindol-2-yl)butanenitrile
CID 62205378
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
2-(1H-isoquinolin-2-yl)acetamide
CID 22641902
1-(4-chlorophenyl)-3-(1H-isoquinolin-2-yl)propan-1-one
CID 173452235
4-(1H-isoquinolin-2-yl)-3-methyl-4-oxobutanenitrile
CID 57150163
2-[2-(1,3-dioxan-2-yl)ethyl]-1H-isoquinoline
CID 70405025
2-methyl-1H-isoquinoline;hydrochloride
CID 173000656
1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone
CID 71367028
5-(3-methyl-2-oxobenzimidazol-1-yl)pentanenitrile
CID 115576596
3-(3-chlorophenyl)-3-(1H-isoquinolin-2-yl)propanenitrile
CID 155658193

Frequently Asked Questions

What is the IUPAC name of 7-(1H-isoquinolin-2-yl)heptanenitrile?
The IUPAC name of 7-(1H-isoquinolin-2-yl)heptanenitrile (CID 56622797) is 7-(1H-isoquinolin-2-yl)heptanenitrile.
What is the SMILES notation for 7-(1H-isoquinolin-2-yl)heptanenitrile?
The canonical SMILES for 7-(1H-isoquinolin-2-yl)heptanenitrile is N#CCCCCCCN1C=Cc2ccccc2C1.
What is the InChIKey of 7-(1H-isoquinolin-2-yl)heptanenitrile?
The InChIKey is ZOXLXDMMMYSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c17-11-6-2-1-3-7-12-18-13-10-15-8-4-5-9-16(15)14-18/h4-5,8-10,13H,1-3,6-7,12,14H2.
What are the key properties of 7-(1H-isoquinolin-2-yl)heptanenitrile?
7-(1H-isoquinolin-2-yl)heptanenitrile has a molecular weight of 240.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-isoquinolin-2-yl)heptanenitrile is sourced from PubChem (CID 56622797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).