4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile

C11H12BrNO2 — CID 171902029

IUPAC4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
SMILESCc1cc(C(O)C(O)CC#N)ccc1Br
InChIInChI=1S/C11H12BrNO2/c1-7-6-8(2-3-9(7)12)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4H2,1H3
InChIKeyWWDQWJOJFJJYKZ-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.07
Rot. Bonds3

About 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile

4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171902029) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
PubChem CID171902029
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
SMILESCc1cc(C(O)C(O)CC#N)ccc1Br
InChIInChI=1S/C11H12BrNO2/c1-7-6-8(2-3-9(7)12)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4H2,1H3
InChIKeyWWDQWJOJFJJYKZ-UHFFFAOYSA-N
XLogP2.07
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
4-(2,5-dibromophenyl)-3,4-dihydroxybutanenitrile
CID 171902047
2-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375920
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
2-amino-1-(4-bromo-3-methylphenyl)-4-methylpentan-1-ol
CID 66480993
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile (CID 171902029) is 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile is Cc1cc(C(O)C(O)CC#N)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is WWDQWJOJFJJYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7-6-8(2-3-9(7)12)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile?
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 270.13 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171902029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).