2-(2-bromophenyl)cycloheptane-1-carbonitrile

C14H16BrN — CID 82248729

IUPAC2-(2-bromophenyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1c1ccccc1Br
InChIInChI=1S/C14H16BrN/c15-14-9-5-4-8-13(14)12-7-3-1-2-6-11(12)10-16/h4-5,8-9,11-12H,1-3,6-7H2
InChIKeyACTUECVMAVVEPY-UHFFFAOYSA-N
MW278.19 g/mol
LogP4.64
Rot. Bonds1

About 2-(2-bromophenyl)cycloheptane-1-carbonitrile

2-(2-bromophenyl)cycloheptane-1-carbonitrile (PubChem CID 82248729) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)cycloheptane-1-carbonitrile
PubChem CID82248729
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC Name2-(2-bromophenyl)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1c1ccccc1Br
InChIInChI=1S/C14H16BrN/c15-14-9-5-4-8-13(14)12-7-3-1-2-6-11(12)10-16/h4-5,8-9,11-12H,1-3,6-7H2
InChIKeyACTUECVMAVVEPY-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)cycloheptane-1-carbonitrile (CID 82248729) is 2-(2-bromophenyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)cycloheptane-1-carbonitrile is N#CC1CCCCCC1c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)cycloheptane-1-carbonitrile?
The InChIKey is ACTUECVMAVVEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN/c15-14-9-5-4-8-13(14)12-7-3-1-2-6-11(12)10-16/h4-5,8-9,11-12H,1-3,6-7H2.
What are the key properties of 2-(2-bromophenyl)cycloheptane-1-carbonitrile?
2-(2-bromophenyl)cycloheptane-1-carbonitrile has a molecular weight of 278.19 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 82248729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).