1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene

C8H7Br2NO3 — CID 99770399

IUPAC1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(Br)cc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7Br2NO3/c1-14-8-6(10)2-5(4-9)3-7(8)11(12)13/h2-3H,4H2,1H3
InChIKeyLBFGFQJFTYLZMZ-UHFFFAOYSA-N
MW324.96 g/mol
LogP3.26
Rot. Bonds3

About 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene

1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene (PubChem CID 99770399) has the molecular formula C8H7Br2NO3 and a molecular weight of 324.96 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene
PubChem CID99770399
Molecular FormulaC8H7Br2NO3
Molecular Weight324.96 g/mol
Exact Mass322.88
IUPAC Name1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(Br)cc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7Br2NO3/c1-14-8-6(10)2-5(4-9)3-7(8)11(12)13/h2-3H,4H2,1H3
InChIKeyLBFGFQJFTYLZMZ-UHFFFAOYSA-N
XLogP3.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.96
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-(bromomethyl)-2-methoxy-3-nitrobenzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene (CID 99770399) is 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene is COc1c(Br)cc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene?
The InChIKey is LBFGFQJFTYLZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO3/c1-14-8-6(10)2-5(4-9)3-7(8)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene?
1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene has a molecular weight of 324.96 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 99770399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).