2-bromo-3-propan-2-ylbenzonitrile

C10H10BrN — CID 131568645

IUPAC2-bromo-3-propan-2-ylbenzonitrile
SMILESCC(C)c1cccc(C#N)c1Br
InChIInChI=1S/C10H10BrN/c1-7(2)9-5-3-4-8(6-12)10(9)11/h3-5,7H,1-2H3
InChIKeyVQOAOVKUSNZXSZ-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.44
Rot. Bonds1

About 2-bromo-3-propan-2-ylbenzonitrile

2-bromo-3-propan-2-ylbenzonitrile (PubChem CID 131568645) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 2-bromo-3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-bromo-3-propan-2-ylbenzonitrile
PubChem CID131568645
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name2-bromo-3-propan-2-ylbenzonitrile
SMILESCC(C)c1cccc(C#N)c1Br
InChIInChI=1S/C10H10BrN/c1-7(2)9-5-3-4-8(6-12)10(9)11/h3-5,7H,1-2H3
InChIKeyVQOAOVKUSNZXSZ-UHFFFAOYSA-N
XLogP3.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-bromo-3-propan-2-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
(2-cyano-6-propan-2-ylphenyl) hypoiodite
CID 154930427
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
2-bromo-3-propan-2-ylphenol
CID 23114133
2-bromo-3-(2-chloropropanoyl)benzonitrile
CID 131167814
(2-cyano-6-propan-2-ylphenyl) methyl carbonate
CID 134168255
2,8-di(propan-2-yl)quinoline-4-carbonitrile
CID 82448066
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
2-bromo-3-(2-methoxyethoxy)benzonitrile
CID 172915395
3-[(1S)-1-aminoethyl]-2-fluorobenzonitrile;hydrochloride
CID 168966472
2-bromo-3-(difluoromethoxy)benzonitrile
CID 118996349
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-propan-2-ylbenzonitrile?
The IUPAC name of 2-bromo-3-propan-2-ylbenzonitrile (CID 131568645) is 2-bromo-3-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-bromo-3-propan-2-ylbenzonitrile?
The canonical SMILES for 2-bromo-3-propan-2-ylbenzonitrile is CC(C)c1cccc(C#N)c1Br.
What is the InChIKey of 2-bromo-3-propan-2-ylbenzonitrile?
The InChIKey is VQOAOVKUSNZXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-7(2)9-5-3-4-8(6-12)10(9)11/h3-5,7H,1-2H3.
What are the key properties of 2-bromo-3-propan-2-ylbenzonitrile?
2-bromo-3-propan-2-ylbenzonitrile has a molecular weight of 224.10 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-propan-2-ylbenzonitrile is sourced from PubChem (CID 131568645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).