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

C7H5Br2NO2 — CID 10902501

IUPAC1-bromo-2-(bromomethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(CBr)c1
InChIInChI=1S/C7H5Br2NO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
InChIKeyVRBRXANSVKZSAK-UHFFFAOYSA-N
MW294.93 g/mol
LogP3.25
Rot. Bonds2

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

1-bromo-2-(bromomethyl)-4-nitrobenzene (PubChem CID 10902501) has the molecular formula C7H5Br2NO2 and a molecular weight of 294.93 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-nitrobenzene
PubChem CID10902501
Molecular FormulaC7H5Br2NO2
Molecular Weight294.93 g/mol
Exact Mass292.87
IUPAC Name1-bromo-2-(bromomethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(CBr)c1
InChIInChI=1S/C7H5Br2NO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
InChIKeyVRBRXANSVKZSAK-UHFFFAOYSA-N
XLogP3.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.93
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-2-(bromomethyl)-4-nitrobenzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-nitrobenzene (CID 10902501) is 1-bromo-2-(bromomethyl)-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(Br)c(CBr)c1.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-nitrobenzene?
The InChIKey is VRBRXANSVKZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2.
What are the key properties of 1-bromo-2-(bromomethyl)-4-nitrobenzene?
1-bromo-2-(bromomethyl)-4-nitrobenzene has a molecular weight of 294.93 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-nitrobenzene is sourced from PubChem (CID 10902501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).