2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile

C10H10BrNO — CID 84800270

IUPAC2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile
SMILESCc1cc(CC#N)c(O)c(Br)c1C
InChIInChI=1S/C10H10BrNO/c1-6-5-8(3-4-12)10(13)9(11)7(6)2/h5,13H,3H2,1-2H3
InChIKeyRCUSCHILGOHWGU-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.84
Rot. Bonds1

About 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile

2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile (PubChem CID 84800270) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile
PubChem CID84800270
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile
SMILESCc1cc(CC#N)c(O)c(Br)c1C
InChIInChI=1S/C10H10BrNO/c1-6-5-8(3-4-12)10(13)9(11)7(6)2/h5,13H,3H2,1-2H3
InChIKeyRCUSCHILGOHWGU-UHFFFAOYSA-N
XLogP2.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile 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

2-bromo-6-(2-hydroxypropyl)-3,4-dimethylphenol
CID 117400955
2-(3-hydroxy-2,4-dimethylphenyl)acetonitrile
CID 117276124
2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110966
2-(5-bromo-2-hydroxy-3,6-dimethylphenyl)acetonitrile
CID 84800308
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
CID 84802980
2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793428
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
CID 130611702
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-(2,4-dihydroxy-3-methylphenyl)acetonitrile
CID 84764573
2-(3-hydroxy-2,4,6-trimethylphenyl)acetonitrile
CID 84766939

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile (CID 84800270) is 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile is Cc1cc(CC#N)c(O)c(Br)c1C.
What is the InChIKey of 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile?
The InChIKey is RCUSCHILGOHWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-6-5-8(3-4-12)10(13)9(11)7(6)2/h5,13H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile?
2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile has a molecular weight of 240.10 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile is sourced from PubChem (CID 84800270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).