5-amino-2-bromobenzonitrile

C7H5BrN2 — CID 817208

IUPAC5-amino-2-bromobenzonitrile
SMILESN#Cc1cc(N)ccc1Br
InChIInChI=1S/C7H5BrN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
InChIKeyVAWTVSTXVGCVJW-UHFFFAOYSA-N
MW197.04 g/mol
LogP1.90
Rot. Bonds

About 5-amino-2-bromobenzonitrile

5-amino-2-bromobenzonitrile (PubChem CID 817208) has the molecular formula C7H5BrN2 and a molecular weight of 197.04 g/mol. Its IUPAC name is 5-amino-2-bromobenzonitrile.

Molecular Properties

Compound Name5-amino-2-bromobenzonitrile
PubChem CID817208
Molecular FormulaC7H5BrN2
Molecular Weight197.04 g/mol
Exact Mass195.96
IUPAC Name5-amino-2-bromobenzonitrile
SMILESN#Cc1cc(N)ccc1Br
InChIInChI=1S/C7H5BrN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
InChIKeyVAWTVSTXVGCVJW-UHFFFAOYSA-N
XLogP1.90
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.04
LogP ≤ 51.90
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 5-amino-2-bromobenzonitrile?
The IUPAC name of 5-amino-2-bromobenzonitrile (CID 817208) is 5-amino-2-bromobenzonitrile.
What is the SMILES notation for 5-amino-2-bromobenzonitrile?
The canonical SMILES for 5-amino-2-bromobenzonitrile is N#Cc1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromobenzonitrile?
The InChIKey is VAWTVSTXVGCVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2.
What are the key properties of 5-amino-2-bromobenzonitrile?
5-amino-2-bromobenzonitrile has a molecular weight of 197.04 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromobenzonitrile is sourced from PubChem (CID 817208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).