[bromo(nitro)methyl]benzene

C7H6BrNO2 — CID 11356361

IUPAC[bromo(nitro)methyl]benzene
SMILESO=[N+]([O-])C(Br)c1ccccc1
InChIInChI=1S/C7H6BrNO2/c8-7(9(10)11)6-4-2-1-3-5-6/h1-5,7H
InChIKeyFUMLKAFCVQJVEZ-UHFFFAOYSA-N
MW216.03 g/mol
LogP2.36
Rot. Bonds2

About [bromo(nitro)methyl]benzene

[bromo(nitro)methyl]benzene (PubChem CID 11356361) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is [bromo(nitro)methyl]benzene.

Molecular Properties

Compound Name[bromo(nitro)methyl]benzene
PubChem CID11356361
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name[bromo(nitro)methyl]benzene
SMILESO=[N+]([O-])C(Br)c1ccccc1
InChIInChI=1S/C7H6BrNO2/c8-7(9(10)11)6-4-2-1-3-5-6/h1-5,7H
InChIKeyFUMLKAFCVQJVEZ-UHFFFAOYSA-N
XLogP2.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 [bromo(nitro)methyl]benzene?
The IUPAC name of [bromo(nitro)methyl]benzene (CID 11356361) is [bromo(nitro)methyl]benzene.
What is the SMILES notation for [bromo(nitro)methyl]benzene?
The canonical SMILES for [bromo(nitro)methyl]benzene is O=[N+]([O-])C(Br)c1ccccc1.
What is the InChIKey of [bromo(nitro)methyl]benzene?
The InChIKey is FUMLKAFCVQJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2/c8-7(9(10)11)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of [bromo(nitro)methyl]benzene?
[bromo(nitro)methyl]benzene has a molecular weight of 216.03 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(nitro)methyl]benzene is sourced from PubChem (CID 11356361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).