1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile

C12H12BrN — CID 82382874

IUPAC1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1(C#N)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-11(2)7-12(11,8-14)9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3
InChIKeyBVIRUFZPUYNDND-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.64
Rot. Bonds1

About 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile

1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 82382874) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID82382874
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)CC1(C#N)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-11(2)7-12(11,8-14)9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3
InChIKeyBVIRUFZPUYNDND-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile (CID 82382874) is 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)CC1(C#N)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is BVIRUFZPUYNDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-11(2)7-12(11,8-14)9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile?
1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 250.14 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 82382874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).