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

C7H5BrN4O — CID 118258424

IUPAC4-(azidomethyl)-2-bromo-1-nitrosobenzene
SMILES[N-]=[N+]=NCc1ccc(N=O)c(Br)c1
InChIInChI=1S/C7H5BrN4O/c8-6-3-5(4-10-12-9)1-2-7(6)11-13/h1-3H,4H2
InChIKeyLMDHRDXBMUTSSK-UHFFFAOYSA-N
MW241.05 g/mol
LogP3.66
Rot. Bonds3

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

4-(azidomethyl)-2-bromo-1-nitrosobenzene (PubChem CID 118258424) has the molecular formula C7H5BrN4O and a molecular weight of 241.05 g/mol. Its IUPAC name is 4-(azidomethyl)-2-bromo-1-nitrosobenzene.

Molecular Properties

Compound Name4-(azidomethyl)-2-bromo-1-nitrosobenzene
PubChem CID118258424
Molecular FormulaC7H5BrN4O
Molecular Weight241.05 g/mol
Exact Mass239.96
IUPAC Name4-(azidomethyl)-2-bromo-1-nitrosobenzene
SMILES[N-]=[N+]=NCc1ccc(N=O)c(Br)c1
InChIInChI=1S/C7H5BrN4O/c8-6-3-5(4-10-12-9)1-2-7(6)11-13/h1-3H,4H2
InChIKeyLMDHRDXBMUTSSK-UHFFFAOYSA-N
XLogP3.66
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 53.66
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-2-bromo-1-nitrosobenzene?
The IUPAC name of 4-(azidomethyl)-2-bromo-1-nitrosobenzene (CID 118258424) is 4-(azidomethyl)-2-bromo-1-nitrosobenzene.
What is the SMILES notation for 4-(azidomethyl)-2-bromo-1-nitrosobenzene?
The canonical SMILES for 4-(azidomethyl)-2-bromo-1-nitrosobenzene is [N-]=[N+]=NCc1ccc(N=O)c(Br)c1.
What is the InChIKey of 4-(azidomethyl)-2-bromo-1-nitrosobenzene?
The InChIKey is LMDHRDXBMUTSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4O/c8-6-3-5(4-10-12-9)1-2-7(6)11-13/h1-3H,4H2.
What are the key properties of 4-(azidomethyl)-2-bromo-1-nitrosobenzene?
4-(azidomethyl)-2-bromo-1-nitrosobenzene has a molecular weight of 241.05 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-2-bromo-1-nitrosobenzene is sourced from PubChem (CID 118258424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).