2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile

C15H18ClN — CID 82244574

IUPAC2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile
SMILESN#CCC1CCCCCC1c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN/c16-14-7-4-6-13(11-14)15-8-3-1-2-5-12(15)9-10-17/h4,6-7,11-12,15H,1-3,5,8-9H2
InChIKeyBOASNKDXVPECKV-UHFFFAOYSA-N
MW247.77 g/mol
LogP4.92
Rot. Bonds2

About 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile

2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile (PubChem CID 82244574) has the molecular formula C15H18ClN and a molecular weight of 247.77 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile
PubChem CID82244574
Molecular FormulaC15H18ClN
Molecular Weight247.77 g/mol
Exact Mass247.11
IUPAC Name2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile
SMILESN#CCC1CCCCCC1c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN/c16-14-7-4-6-13(11-14)15-8-3-1-2-5-12(15)9-10-17/h4,6-7,11-12,15H,1-3,5,8-9H2
InChIKeyBOASNKDXVPECKV-UHFFFAOYSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile?
The IUPAC name of 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile (CID 82244574) is 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile.
What is the SMILES notation for 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile?
The canonical SMILES for 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile is N#CCC1CCCCCC1c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile?
The InChIKey is BOASNKDXVPECKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN/c16-14-7-4-6-13(11-14)15-8-3-1-2-5-12(15)9-10-17/h4,6-7,11-12,15H,1-3,5,8-9H2.
What are the key properties of 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile?
2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile has a molecular weight of 247.77 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile is sourced from PubChem (CID 82244574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).