2-[2-(4-bromophenyl)cyclopropyl]propanenitrile

C12H12BrN — CID 174683371

IUPAC2-[2-(4-bromophenyl)cyclopropyl]propanenitrile
SMILESCC(C#N)C1CC1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-8(7-14)11-6-12(11)9-2-4-10(13)5-3-9/h2-5,8,11-12H,6H2,1H3
InChIKeyOELCNDJNYVZCIJ-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.71
Rot. Bonds2

About 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile

2-[2-(4-bromophenyl)cyclopropyl]propanenitrile (PubChem CID 174683371) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)cyclopropyl]propanenitrile
PubChem CID174683371
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name2-[2-(4-bromophenyl)cyclopropyl]propanenitrile
SMILESCC(C#N)C1CC1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-8(7-14)11-6-12(11)9-2-4-10(13)5-3-9/h2-5,8,11-12H,6H2,1H3
InChIKeyOELCNDJNYVZCIJ-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile?
The IUPAC name of 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile (CID 174683371) is 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile is CC(C#N)C1CC1c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile?
The InChIKey is OELCNDJNYVZCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-8(7-14)11-6-12(11)9-2-4-10(13)5-3-9/h2-5,8,11-12H,6H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile?
2-[2-(4-bromophenyl)cyclopropyl]propanenitrile has a molecular weight of 250.14 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)cyclopropyl]propanenitrile is sourced from PubChem (CID 174683371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).