2-phenylcycloheptane-1-carbonitrile

C14H17N — CID 82241213

IUPAC2-phenylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1c1ccccc1
InChIInChI=1S/C14H17N/c15-11-13-9-5-2-6-10-14(13)12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-10H2
InChIKeyHNYDTHWXRFGJBT-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.87
Rot. Bonds1

About 2-phenylcycloheptane-1-carbonitrile

2-phenylcycloheptane-1-carbonitrile (PubChem CID 82241213) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-phenylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-phenylcycloheptane-1-carbonitrile
PubChem CID82241213
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name2-phenylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1c1ccccc1
InChIInChI=1S/C14H17N/c15-11-13-9-5-2-6-10-14(13)12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-10H2
InChIKeyHNYDTHWXRFGJBT-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-pyridin-3-ylcyclohexane-1-carbonitrile
CID 82241004
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717
trans-(1R,2S)-2-phenylcyclopropane-1-carbonitrile
CID 6427548
2-(2-bromophenyl)cycloheptane-1-carbonitrile
CID 82248729
2-(2,6-dichlorophenyl)cycloheptane-1-carbonitrile
CID 82247164
trans-(1S,2R)-2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 134967319
1-bromo-2-phenylcycloheptane
CID 63510810
2-anilinocycloheptane-1-carbonitrile
CID 62741640
acetonitrile;cyclohexylbenzene
CID 141289539
2-anilinocyclohexane-1-carbonitrile
CID 62741639
2-benzylsulfanylcyclohexane-1-carbonitrile
CID 43292997
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153

Frequently Asked Questions

What is the IUPAC name of 2-phenylcycloheptane-1-carbonitrile?
The IUPAC name of 2-phenylcycloheptane-1-carbonitrile (CID 82241213) is 2-phenylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-phenylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-phenylcycloheptane-1-carbonitrile is N#CC1CCCCCC1c1ccccc1.
What is the InChIKey of 2-phenylcycloheptane-1-carbonitrile?
The InChIKey is HNYDTHWXRFGJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c15-11-13-9-5-2-6-10-14(13)12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-10H2.
What are the key properties of 2-phenylcycloheptane-1-carbonitrile?
2-phenylcycloheptane-1-carbonitrile has a molecular weight of 199.30 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylcycloheptane-1-carbonitrile is sourced from PubChem (CID 82241213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).