1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile

C13H14BrN — CID 54110303

IUPAC1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile
SMILESN#CC1(c2ccc(CBr)cc2)CCCC1
InChIInChI=1S/C13H14BrN/c14-9-11-3-5-12(6-4-11)13(10-15)7-1-2-8-13/h3-6H,1-2,7-9H2
InChIKeyNGPJGCGOLZZLQG-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.92
Rot. Bonds2

About 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile

1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile (PubChem CID 54110303) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile
PubChem CID54110303
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile
SMILESN#CC1(c2ccc(CBr)cc2)CCCC1
InChIInChI=1S/C13H14BrN/c14-9-11-3-5-12(6-4-11)13(10-15)7-1-2-8-13/h3-6H,1-2,7-9H2
InChIKeyNGPJGCGOLZZLQG-UHFFFAOYSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile (CID 54110303) is 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile is N#CC1(c2ccc(CBr)cc2)CCCC1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile?
The InChIKey is NGPJGCGOLZZLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN/c14-9-11-3-5-12(6-4-11)13(10-15)7-1-2-8-13/h3-6H,1-2,7-9H2.
What are the key properties of 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile?
1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile has a molecular weight of 264.17 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 54110303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).