1-(azidomethyl)-2-bromo-4-nitrobenzene

C7H5BrN4O2 — CID 60791558

IUPAC1-(azidomethyl)-2-bromo-4-nitrobenzene
SMILES[N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H5BrN4O2/c8-7-3-6(12(13)14)2-1-5(7)4-10-11-9/h1-3H,4H2
InChIKeyDKXWDAAXGSFDAS-UHFFFAOYSA-N
MW257.05 g/mol
LogP3.17
Rot. Bonds3

About 1-(azidomethyl)-2-bromo-4-nitrobenzene

1-(azidomethyl)-2-bromo-4-nitrobenzene (PubChem CID 60791558) has the molecular formula C7H5BrN4O2 and a molecular weight of 257.05 g/mol. Its IUPAC name is 1-(azidomethyl)-2-bromo-4-nitrobenzene.

Molecular Properties

Compound Name1-(azidomethyl)-2-bromo-4-nitrobenzene
PubChem CID60791558
Molecular FormulaC7H5BrN4O2
Molecular Weight257.05 g/mol
Exact Mass255.96
IUPAC Name1-(azidomethyl)-2-bromo-4-nitrobenzene
SMILES[N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H5BrN4O2/c8-7-3-6(12(13)14)2-1-5(7)4-10-11-9/h1-3H,4H2
InChIKeyDKXWDAAXGSFDAS-UHFFFAOYSA-N
XLogP3.17
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-2-bromo-4-nitrobenzene?
The IUPAC name of 1-(azidomethyl)-2-bromo-4-nitrobenzene (CID 60791558) is 1-(azidomethyl)-2-bromo-4-nitrobenzene.
What is the SMILES notation for 1-(azidomethyl)-2-bromo-4-nitrobenzene?
The canonical SMILES for 1-(azidomethyl)-2-bromo-4-nitrobenzene is [N-]=[N+]=NCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(azidomethyl)-2-bromo-4-nitrobenzene?
The InChIKey is DKXWDAAXGSFDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4O2/c8-7-3-6(12(13)14)2-1-5(7)4-10-11-9/h1-3H,4H2.
What are the key properties of 1-(azidomethyl)-2-bromo-4-nitrobenzene?
1-(azidomethyl)-2-bromo-4-nitrobenzene has a molecular weight of 257.05 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-2-bromo-4-nitrobenzene is sourced from PubChem (CID 60791558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).