2-azido-1,4-dibromobenzene

C24H12Br8N12 — CID 139064020

IUPAC2-azido-1,4-dibromobenzene
SMILES[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br
InChIInChI=1S/4C6H3Br2N3/c4*7-4-1-2-5(8)6(3-4)10-11-9/h4*1-3H
InChIKeyZPCJPAJQGAIWGL-UHFFFAOYSA-N
MW1107.68 g/mol
LogP16.61
Rot. Bonds4

About 2-azido-1,4-dibromobenzene

2-azido-1,4-dibromobenzene (PubChem CID 139064020) has the molecular formula C24H12Br8N12 and a molecular weight of 1107.68 g/mol. Its IUPAC name is 2-azido-1,4-dibromobenzene.

Molecular Properties

Compound Name2-azido-1,4-dibromobenzene
PubChem CID139064020
Molecular FormulaC24H12Br8N12
Molecular Weight1107.68 g/mol
Exact Mass1099.48
IUPAC Name2-azido-1,4-dibromobenzene
SMILES[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br
InChIInChI=1S/4C6H3Br2N3/c4*7-4-1-2-5(8)6(3-4)10-11-9/h4*1-3H
InChIKeyZPCJPAJQGAIWGL-UHFFFAOYSA-N
XLogP16.61
TPSA195.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.68
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-azido-4-bromo-2-(chloromethyl)benzene
CID 101236456
1-azido-4-bromo-2-phenylbenzene
CID 102165118
1-azido-4-bromo-2-(trifluoromethoxy)benzene
CID 150673449
3-azido-5-bromo-2-methylpyridine
CID 151087653
1-azido-2-bromo-5-fluoro-4-iodobenzene
CID 169325318
1-azido-4-bromo-2,5-dichlorobenzene
CID 150548387
1-azido-4-bromo-2,5-difluorobenzene
CID 90298794
1-(2-azido-5-bromophenyl)butan-1-one
CID 86201665
4-azido-3-bromobenzonitrile
CID 82802210
(4-azido-3-bromophenyl)methanol
CID 46929875
4-azido-1-bromo-2-iodobenzene
CID 130499474
1-azido-4-bromo-3-fluoro-2-(trifluoromethyl)benzene
CID 169326651

Frequently Asked Questions

What is the IUPAC name of 2-azido-1,4-dibromobenzene?
The IUPAC name of 2-azido-1,4-dibromobenzene (CID 139064020) is 2-azido-1,4-dibromobenzene.
What is the SMILES notation for 2-azido-1,4-dibromobenzene?
The canonical SMILES for 2-azido-1,4-dibromobenzene is [N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br.[N-]=[N+]=Nc1cc(Br)ccc1Br.
What is the InChIKey of 2-azido-1,4-dibromobenzene?
The InChIKey is ZPCJPAJQGAIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H3Br2N3/c4*7-4-1-2-5(8)6(3-4)10-11-9/h4*1-3H.
What are the key properties of 2-azido-1,4-dibromobenzene?
2-azido-1,4-dibromobenzene has a molecular weight of 1107.68 g/mol, XLogP of 16.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,4-dibromobenzene is sourced from PubChem (CID 139064020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).