2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile

C12H14BrN — CID 116964665

IUPAC2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile
SMILESCc1ccc(Br)cc1C(C#N)C(C)C
InChIInChI=1S/C12H14BrN/c1-8(2)12(7-14)11-6-10(13)5-4-9(11)3/h4-6,8,12H,1-3H3
InChIKeyKRHBCWRHPPURRD-UHFFFAOYSA-N
MW252.15 g/mol
LogP4.02
Rot. Bonds2

About 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile

2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile (PubChem CID 116964665) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile
PubChem CID116964665
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile
SMILESCc1ccc(Br)cc1C(C#N)C(C)C
InChIInChI=1S/C12H14BrN/c1-8(2)12(7-14)11-6-10(13)5-4-9(11)3/h4-6,8,12H,1-3H3
InChIKeyKRHBCWRHPPURRD-UHFFFAOYSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946388
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
1-(5-bromo-2-methylphenyl)-N,N-dimethylethanamine
CID 116914675
2-(5-bromo-2-methylphenyl)-N,3-dimethylbutan-1-amine
CID 116964369
2-amino-2-(5-bromo-2-methylphenyl)acetaldehyde
CID 116939092
(1R)-1-(5-bromo-2-methylphenyl)prop-2-en-1-amine;hydrochloride
CID 171203845
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
CID 115130320
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213
2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
CID 116964631
2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile
CID 116833214
1-(5-bromo-2-methylphenyl)-2-methyl-N-propylbutan-1-amine
CID 105017274
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile (CID 116964665) is 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile is Cc1ccc(Br)cc1C(C#N)C(C)C.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile?
The InChIKey is KRHBCWRHPPURRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-8(2)12(7-14)11-6-10(13)5-4-9(11)3/h4-6,8,12H,1-3H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile?
2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile has a molecular weight of 252.15 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile is sourced from PubChem (CID 116964665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).