2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile

C8H6BrClN2 — CID 131321805

IUPAC2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile
SMILESN#CCc1ccc(Br)c(N)c1Cl
InChIInChI=1S/C8H6BrClN2/c9-6-2-1-5(3-4-11)7(10)8(6)12/h1-2H,3,12H2
InChIKeyYMUJAISIDCZFIM-UHFFFAOYSA-N
MW245.51 g/mol
LogP2.75
Rot. Bonds1

About 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile

2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile (PubChem CID 131321805) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile
PubChem CID131321805
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile
SMILESN#CCc1ccc(Br)c(N)c1Cl
InChIInChI=1S/C8H6BrClN2/c9-6-2-1-5(3-4-11)7(10)8(6)12/h1-2H,3,12H2
InChIKeyYMUJAISIDCZFIM-UHFFFAOYSA-N
XLogP2.75
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.51
LogP ≤ 52.75
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-(3-amino-4-bromo-2-fluorophenyl)acetonitrile
CID 131368314
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-(2,4-dichloro-3-fluorophenyl)acetonitrile
CID 119020930
2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
CID 153406802
5-amino-2-chloro-3-(cyanomethyl)benzonitrile
CID 171021314
6-bromo-2-chloro-3-ethoxyaniline
CID 118418845
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-(2,3-dibromo-5-chlorophenyl)acetonitrile
CID 171009483
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
3,6-dibromobenzene-1,2-diamine
CID 159857959
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile?
The IUPAC name of 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile (CID 131321805) is 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile is N#CCc1ccc(Br)c(N)c1Cl.
What is the InChIKey of 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile?
The InChIKey is YMUJAISIDCZFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-6-2-1-5(3-4-11)7(10)8(6)12/h1-2H,3,12H2.
What are the key properties of 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile?
2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile has a molecular weight of 245.51 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile is sourced from PubChem (CID 131321805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).