2-azido-5-bromo-3-iodobenzonitrile

C7H2BrIN4 — CID 169324873

IUPAC2-azido-5-bromo-3-iodobenzonitrile
SMILESN#Cc1cc(Br)cc(I)c1N=[N+]=[N-]
InChIInChI=1S/C7H2BrIN4/c8-5-1-4(3-10)7(12-13-11)6(9)2-5/h1-2H
InChIKeySNMSZACWMVXZOL-UHFFFAOYSA-N
MW348.93 g/mol
LogP3.87
Rot. Bonds1

About 2-azido-5-bromo-3-iodobenzonitrile

2-azido-5-bromo-3-iodobenzonitrile (PubChem CID 169324873) has the molecular formula C7H2BrIN4 and a molecular weight of 348.93 g/mol. Its IUPAC name is 2-azido-5-bromo-3-iodobenzonitrile.

Molecular Properties

Compound Name2-azido-5-bromo-3-iodobenzonitrile
PubChem CID169324873
Molecular FormulaC7H2BrIN4
Molecular Weight348.93 g/mol
Exact Mass347.85
IUPAC Name2-azido-5-bromo-3-iodobenzonitrile
SMILESN#Cc1cc(Br)cc(I)c1N=[N+]=[N-]
InChIInChI=1S/C7H2BrIN4/c8-5-1-4(3-10)7(12-13-11)6(9)2-5/h1-2H
InChIKeySNMSZACWMVXZOL-UHFFFAOYSA-N
XLogP3.87
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.93
LogP ≤ 53.87
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-5-bromo-1,3-dichlorobenzene
CID 43154615
2-[(4-azido-5-fluoro-3-pyridinyl)methylideneamino]-5-bromo-3-chlorobenzonitrile
CID 123408491
3-amino-5-bromo-2-hydroxybenzonitrile
CID 58597163
5-bromo-3-iodo-2-propan-2-yloxybenzonitrile
CID 19619488
4-azido-3-bromobenzonitrile
CID 82802210
5-bromo-3-iodo-2-prop-2-enoxybenzonitrile
CID 19619487
6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
CID 130926418
2-azido-4-fluorobenzonitrile
CID 151067663
2-azido-4-methylbenzonitrile
CID 80583819
2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile
CID 169325570
2-(1-azidoethyl)-4-bromobenzonitrile
CID 118225334
4-azido-1-bromo-2-iodobenzene
CID 130499474

Frequently Asked Questions

What is the IUPAC name of 2-azido-5-bromo-3-iodobenzonitrile?
The IUPAC name of 2-azido-5-bromo-3-iodobenzonitrile (CID 169324873) is 2-azido-5-bromo-3-iodobenzonitrile.
What is the SMILES notation for 2-azido-5-bromo-3-iodobenzonitrile?
The canonical SMILES for 2-azido-5-bromo-3-iodobenzonitrile is N#Cc1cc(Br)cc(I)c1N=[N+]=[N-].
What is the InChIKey of 2-azido-5-bromo-3-iodobenzonitrile?
The InChIKey is SNMSZACWMVXZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrIN4/c8-5-1-4(3-10)7(12-13-11)6(9)2-5/h1-2H.
What are the key properties of 2-azido-5-bromo-3-iodobenzonitrile?
2-azido-5-bromo-3-iodobenzonitrile has a molecular weight of 348.93 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-bromo-3-iodobenzonitrile is sourced from PubChem (CID 169324873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).