1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene

C8H7Br2NO3 — CID 171007882

IUPAC1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
SMILESCOc1c(Br)ccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C8H7Br2NO3/c1-14-8-5(4-9)7(11(12)13)3-2-6(8)10/h2-3H,4H2,1H3
InChIKeyJGIOSJGJKZQVNY-UHFFFAOYSA-N
MW324.96 g/mol
LogP3.26
Rot. Bonds3

About 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene

1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene (PubChem CID 171007882) has the molecular formula C8H7Br2NO3 and a molecular weight of 324.96 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
PubChem CID171007882
Molecular FormulaC8H7Br2NO3
Molecular Weight324.96 g/mol
Exact Mass322.88
IUPAC Name1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
SMILESCOc1c(Br)ccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C8H7Br2NO3/c1-14-8-5(4-9)7(11(12)13)3-2-6(8)10/h2-3H,4H2,1H3
InChIKeyJGIOSJGJKZQVNY-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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Related Compounds

2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
CID 58919607
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
CID 159929831
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene (CID 171007882) is 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene is COc1c(Br)ccc([N+](=O)[O-])c1CBr.
What is the InChIKey of 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene?
The InChIKey is JGIOSJGJKZQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO3/c1-14-8-5(4-9)7(11(12)13)3-2-6(8)10/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene?
1-bromo-3-(bromomethyl)-2-methoxy-4-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-3-(bromomethyl)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 171007882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).