2-(4-amino-2-bromo-5-methylphenyl)acetonitrile

C9H9BrN2 — CID 131271639

IUPAC2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)c(Br)cc1N
InChIInChI=1S/C9H9BrN2/c1-6-4-7(2-3-11)8(10)5-9(6)12/h4-5H,2,12H2,1H3
InChIKeyUAVNICKUUPCNJD-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.41
Rot. Bonds1

About 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile

2-(4-amino-2-bromo-5-methylphenyl)acetonitrile (PubChem CID 131271639) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
PubChem CID131271639
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)c(Br)cc1N
InChIInChI=1S/C9H9BrN2/c1-6-4-7(2-3-11)8(10)5-9(6)12/h4-5H,2,12H2,1H3
InChIKeyUAVNICKUUPCNJD-UHFFFAOYSA-N
XLogP2.41
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916
2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
CID 131368499
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
5-bromo-4-butyl-2-methylaniline
CID 130538000
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590
2-(5-bromo-2-methyl-4-pyridinyl)acetonitrile
CID 130848882
2-(3-bromo-2-hydroxy-4,5-dimethylphenyl)acetonitrile
CID 84800270
2-(4-amino-5-methyl-2-pyridinyl)acetonitrile
CID 118851159
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile (CID 131271639) is 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile is Cc1cc(CC#N)c(Br)cc1N.
What is the InChIKey of 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile?
The InChIKey is UAVNICKUUPCNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-6-4-7(2-3-11)8(10)5-9(6)12/h4-5H,2,12H2,1H3.
What are the key properties of 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile?
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile has a molecular weight of 225.09 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromo-5-methylphenyl)acetonitrile is sourced from PubChem (CID 131271639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).