(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile

C11H12BrNO — CID 125180944

IUPAC(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile
SMILESCc1ccc(C[C@H](C#N)CO)cc1Br
InChIInChI=1S/C11H12BrNO/c1-8-2-3-9(5-11(8)12)4-10(6-13)7-14/h2-3,5,10,14H,4,7H2,1H3/t10-/m1/s1
InChIKeyJOGNGGHLBHXUIC-SNVBAGLBSA-N
MW254.13 g/mol
LogP2.43
Rot. Bonds3

About (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile

(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile (PubChem CID 125180944) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile
PubChem CID125180944
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile
SMILESCc1ccc(C[C@H](C#N)CO)cc1Br
InChIInChI=1S/C11H12BrNO/c1-8-2-3-9(5-11(8)12)4-10(6-13)7-14/h2-3,5,10,14H,4,7H2,1H3/t10-/m1/s1
InChIKeyJOGNGGHLBHXUIC-SNVBAGLBSA-N
XLogP2.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
CID 55163673
3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile
CID 82054686
(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
CID 95032279
2-(3-bromo-4-methylphenyl)-1-cyclopropylethanol
CID 130608339
1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327
4-(3-bromo-4-methylphenyl)-3-chlorobutan-2-one
CID 82054755
(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 105026288
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 103924355
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922947
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
2-[(3-bromothiophen-2-yl)methyl]-3-hydroxypropanenitrile
CID 55163477
2-(3-bromo-4-methylphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103376070

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile?
The IUPAC name of (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile (CID 125180944) is (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile.
What is the SMILES notation for (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile?
The canonical SMILES for (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile is Cc1ccc(C[C@H](C#N)CO)cc1Br.
What is the InChIKey of (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile?
The InChIKey is JOGNGGHLBHXUIC-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8-2-3-9(5-11(8)12)4-10(6-13)7-14/h2-3,5,10,14H,4,7H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile?
(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile has a molecular weight of 254.13 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 125180944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).