4-azido-3-bromobenzonitrile

C7H3BrN4 — CID 82802210

IUPAC4-azido-3-bromobenzonitrile
SMILESN#Cc1ccc(N=[N+]=[N-])c(Br)c1
InChIInChI=1S/C7H3BrN4/c8-6-3-5(4-9)1-2-7(6)11-12-10/h1-3H
InChIKeyBAPTWKVZJTWZFY-UHFFFAOYSA-N
MW223.03 g/mol
LogP3.26
Rot. Bonds1

About 4-azido-3-bromobenzonitrile

4-azido-3-bromobenzonitrile (PubChem CID 82802210) has the molecular formula C7H3BrN4 and a molecular weight of 223.03 g/mol. Its IUPAC name is 4-azido-3-bromobenzonitrile.

Molecular Properties

Compound Name4-azido-3-bromobenzonitrile
PubChem CID82802210
Molecular FormulaC7H3BrN4
Molecular Weight223.03 g/mol
Exact Mass221.95
IUPAC Name4-azido-3-bromobenzonitrile
SMILESN#Cc1ccc(N=[N+]=[N-])c(Br)c1
InChIInChI=1S/C7H3BrN4/c8-6-3-5(4-9)1-2-7(6)11-12-10/h1-3H
InChIKeyBAPTWKVZJTWZFY-UHFFFAOYSA-N
XLogP3.26
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.03
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-azido-3-bromobenzonitrile?
The IUPAC name of 4-azido-3-bromobenzonitrile (CID 82802210) is 4-azido-3-bromobenzonitrile.
What is the SMILES notation for 4-azido-3-bromobenzonitrile?
The canonical SMILES for 4-azido-3-bromobenzonitrile is N#Cc1ccc(N=[N+]=[N-])c(Br)c1.
What is the InChIKey of 4-azido-3-bromobenzonitrile?
The InChIKey is BAPTWKVZJTWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN4/c8-6-3-5(4-9)1-2-7(6)11-12-10/h1-3H.
What are the key properties of 4-azido-3-bromobenzonitrile?
4-azido-3-bromobenzonitrile has a molecular weight of 223.03 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3-bromobenzonitrile is sourced from PubChem (CID 82802210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).