2-cycloheptylbenzonitrile

C14H17N — CID 117288835

IUPAC2-cycloheptylbenzonitrile
SMILESN#Cc1ccccc1C1CCCCCC1
InChIInChI=1S/C14H17N/c15-11-13-9-5-6-10-14(13)12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2
InChIKeyKZXVJQBTBBASHA-UHFFFAOYSA-N
MW199.30 g/mol
LogP4.00
Rot. Bonds1

About 2-cycloheptylbenzonitrile

2-cycloheptylbenzonitrile (PubChem CID 117288835) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-cycloheptylbenzonitrile.

Molecular Properties

Compound Name2-cycloheptylbenzonitrile
PubChem CID117288835
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name2-cycloheptylbenzonitrile
SMILESN#Cc1ccccc1C1CCCCCC1
InChIInChI=1S/C14H17N/c15-11-13-9-5-6-10-14(13)12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2
InChIKeyKZXVJQBTBBASHA-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-cyclohexylphenolate
CID 21162907
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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylbenzonitrile?
The IUPAC name of 2-cycloheptylbenzonitrile (CID 117288835) is 2-cycloheptylbenzonitrile.
What is the SMILES notation for 2-cycloheptylbenzonitrile?
The canonical SMILES for 2-cycloheptylbenzonitrile is N#Cc1ccccc1C1CCCCCC1.
What is the InChIKey of 2-cycloheptylbenzonitrile?
The InChIKey is KZXVJQBTBBASHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c15-11-13-9-5-6-10-14(13)12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8H2.
What are the key properties of 2-cycloheptylbenzonitrile?
2-cycloheptylbenzonitrile has a molecular weight of 199.30 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylbenzonitrile is sourced from PubChem (CID 117288835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).