2-(4-amino-3-bromophenyl)acetonitrile

C8H7BrN2 — CID 45037053

IUPAC2-(4-amino-3-bromophenyl)acetonitrile
SMILESN#CCc1ccc(N)c(Br)c1
InChIInChI=1S/C8H7BrN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2
InChIKeyJWDNUJFNVCIOTJ-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.10
Rot. Bonds1

About 2-(4-amino-3-bromophenyl)acetonitrile

2-(4-amino-3-bromophenyl)acetonitrile (PubChem CID 45037053) has the molecular formula C8H7BrN2 and a molecular weight of 211.06 g/mol. Its IUPAC name is 2-(4-amino-3-bromophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-3-bromophenyl)acetonitrile
PubChem CID45037053
Molecular FormulaC8H7BrN2
Molecular Weight211.06 g/mol
Exact Mass209.98
IUPAC Name2-(4-amino-3-bromophenyl)acetonitrile
SMILESN#CCc1ccc(N)c(Br)c1
InChIInChI=1S/C8H7BrN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2
InChIKeyJWDNUJFNVCIOTJ-UHFFFAOYSA-N
XLogP2.10
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-bromophenyl)acetonitrile?
The IUPAC name of 2-(4-amino-3-bromophenyl)acetonitrile (CID 45037053) is 2-(4-amino-3-bromophenyl)acetonitrile.
What is the SMILES notation for 2-(4-amino-3-bromophenyl)acetonitrile?
The canonical SMILES for 2-(4-amino-3-bromophenyl)acetonitrile is N#CCc1ccc(N)c(Br)c1.
What is the InChIKey of 2-(4-amino-3-bromophenyl)acetonitrile?
The InChIKey is JWDNUJFNVCIOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2.
What are the key properties of 2-(4-amino-3-bromophenyl)acetonitrile?
2-(4-amino-3-bromophenyl)acetonitrile has a molecular weight of 211.06 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-bromophenyl)acetonitrile is sourced from PubChem (CID 45037053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).