2-bromo-6-tert-butylbenzonitrile

C11H12BrN — CID 143732511

IUPAC2-bromo-6-tert-butylbenzonitrile
SMILESCC(C)(C)c1cccc(Br)c1C#N
InChIInChI=1S/C11H12BrN/c1-11(2,3)9-5-4-6-10(12)8(9)7-13/h4-6H,1-3H3
InChIKeyXBYAELNEWJCLBH-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.62
Rot. Bonds

About 2-bromo-6-tert-butylbenzonitrile

2-bromo-6-tert-butylbenzonitrile (PubChem CID 143732511) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 2-bromo-6-tert-butylbenzonitrile.

Molecular Properties

Compound Name2-bromo-6-tert-butylbenzonitrile
PubChem CID143732511
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name2-bromo-6-tert-butylbenzonitrile
SMILESCC(C)(C)c1cccc(Br)c1C#N
InChIInChI=1S/C11H12BrN/c1-11(2,3)9-5-4-6-10(12)8(9)7-13/h4-6H,1-3H3
InChIKeyXBYAELNEWJCLBH-UHFFFAOYSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dibromobenzonitrile
CID 12683209
2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene
CID 174883127
2-tert-butyl-6-naphthalen-1-ylbenzonitrile
CID 90264129
2-bromo-6-propan-2-ylsulfanylbenzonitrile
CID 114884205
2-bromo-6-(diethylamino)benzonitrile
CID 75360863
2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
CID 114884190
1-bromo-2-(2-bromophenyl)-3-tert-butylbenzene
CID 19867481
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile
CID 106665631
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644
2-bromo-6-(1-oxopropan-2-yl)benzonitrile
CID 134639612

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-tert-butylbenzonitrile?
The IUPAC name of 2-bromo-6-tert-butylbenzonitrile (CID 143732511) is 2-bromo-6-tert-butylbenzonitrile.
What is the SMILES notation for 2-bromo-6-tert-butylbenzonitrile?
The canonical SMILES for 2-bromo-6-tert-butylbenzonitrile is CC(C)(C)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-tert-butylbenzonitrile?
The InChIKey is XBYAELNEWJCLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-11(2,3)9-5-4-6-10(12)8(9)7-13/h4-6H,1-3H3.
What are the key properties of 2-bromo-6-tert-butylbenzonitrile?
2-bromo-6-tert-butylbenzonitrile has a molecular weight of 238.13 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-tert-butylbenzonitrile is sourced from PubChem (CID 143732511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).