4-amino-2-bromobenzonitrile

C7H5BrN2 — CID 824602

IUPAC4-amino-2-bromobenzonitrile
SMILESN#Cc1ccc(N)cc1Br
InChIInChI=1S/C7H5BrN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
InChIKeyOSYGPHDNNWRFJO-UHFFFAOYSA-N
MW197.04 g/mol
LogP1.90
Rot. Bonds

About 4-amino-2-bromobenzonitrile

4-amino-2-bromobenzonitrile (PubChem CID 824602) has the molecular formula C7H5BrN2 and a molecular weight of 197.04 g/mol. Its IUPAC name is 4-amino-2-bromobenzonitrile.

Molecular Properties

Compound Name4-amino-2-bromobenzonitrile
PubChem CID824602
Molecular FormulaC7H5BrN2
Molecular Weight197.04 g/mol
Exact Mass195.96
IUPAC Name4-amino-2-bromobenzonitrile
SMILESN#Cc1ccc(N)cc1Br
InChIInChI=1S/C7H5BrN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
InChIKeyOSYGPHDNNWRFJO-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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Related Compounds

Benzenamine, 3-bromo-4-methyl-
CID 82187
4-Aminobenzonitrile
CID 13396
3-Bromo-o-toluidine
CID 123538
4-Amino-3-bromobenzonitrile
CID 1515279
3,5-Dibromo-4-methylaniline
CID 7015779
3-Amino-4-bromobenzonitrile
CID 44336425
2-Amino-5-bromobenzonitrile
CID 429740
2-Amino-6-bromobenzonitrile
CID 9813038
2-Bromo-4-nitrobenzonitrile
CID 22351298
3-Amino-5-bromobenzonitrile
CID 53406961
2-Amino-4-bromobenzonitrile
CID 9920636
3-Bromo-4,5-diaminobenzonitrile
CID 71651816

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromobenzonitrile?
The IUPAC name of 4-amino-2-bromobenzonitrile (CID 824602) is 4-amino-2-bromobenzonitrile.
What is the SMILES notation for 4-amino-2-bromobenzonitrile?
The canonical SMILES for 4-amino-2-bromobenzonitrile is N#Cc1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromobenzonitrile?
The InChIKey is OSYGPHDNNWRFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2.
What are the key properties of 4-amino-2-bromobenzonitrile?
4-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 4-amino-2-bromobenzonitrile is sourced from PubChem (CID 824602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).