3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile

C12H14BrN — CID 116927701

IUPAC3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile
SMILESCc1ccc(Br)cc1CC(C)(C)C#N
InChIInChI=1S/C12H14BrN/c1-9-4-5-11(13)6-10(9)7-12(2,3)8-14/h4-6H,7H2,1-3H3
InChIKeyDNXOMRILSFFYJI-UHFFFAOYSA-N
MW252.16 g/mol
LogP3.85
Rot. Bonds2

About 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile

3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile (PubChem CID 116927701) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile
PubChem CID116927701
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile
SMILESCc1ccc(Br)cc1CC(C)(C)C#N
InChIInChI=1S/C12H14BrN/c1-9-4-5-11(13)6-10(9)7-12(2,3)8-14/h4-6H,7H2,1-3H3
InChIKeyDNXOMRILSFFYJI-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
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4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
CID 81292133
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372673
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
CID 115130320
2-(5-bromo-2-methylphenyl)-2,2-difluoroacetonitrile
CID 116840654
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929246

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile (CID 116927701) is 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile is Cc1ccc(Br)cc1CC(C)(C)C#N.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is DNXOMRILSFFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-9-4-5-11(13)6-10(9)7-12(2,3)8-14/h4-6H,7H2,1-3H3.
What are the key properties of 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile?
3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 252.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116927701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).