2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile

C9H9BrN2O — CID 130061907

IUPAC2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile
SMILESCc1cc(Br)cc(C(N)C#N)c1O
InChIInChI=1S/C9H9BrN2O/c1-5-2-6(10)3-7(9(5)13)8(12)4-11/h2-3,8,13H,12H2,1H3
InChIKeyZJBUWYQXWPYEOT-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.99
Rot. Bonds1

About 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile

2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile (PubChem CID 130061907) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile
PubChem CID130061907
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile
SMILESCc1cc(Br)cc(C(N)C#N)c1O
InChIInChI=1S/C9H9BrN2O/c1-5-2-6(10)3-7(9(5)13)8(12)4-11/h2-3,8,13H,12H2,1H3
InChIKeyZJBUWYQXWPYEOT-UHFFFAOYSA-N
XLogP1.99
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminoethyl]-4-bromo-6-methylphenol
CID 130722387
2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride
CID 171253771
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
(2R)-2-amino-2-(2-hydroxy-4-methylphenyl)acetonitrile
CID 131172092
(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile
CID 130055180
2-amino-2-[5-bromo-2-(methylamino)phenyl]acetonitrile
CID 146351585
(2R)-2-amino-2-(2,4,6-tribromo-3-hydroxyphenyl)acetonitrile
CID 130943688
2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946388
(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
CID 131008413
5-bromo-2-hydroxy-3-methylbenzaldehyde
CID 2757016
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile?
The IUPAC name of 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile (CID 130061907) is 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile?
The canonical SMILES for 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile is Cc1cc(Br)cc(C(N)C#N)c1O.
What is the InChIKey of 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile?
The InChIKey is ZJBUWYQXWPYEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-5-2-6(10)3-7(9(5)13)8(12)4-11/h2-3,8,13H,12H2,1H3.
What are the key properties of 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile?
2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile has a molecular weight of 241.09 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile is sourced from PubChem (CID 130061907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).