1-bromo-2,5-dimethoxy-3-nitrobenzene

C8H8BrNO4 — CID 3016927

IUPAC1-bromo-2,5-dimethoxy-3-nitrobenzene
SMILESCOc1cc(Br)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO4/c1-13-5-3-6(9)8(14-2)7(4-5)10(11)12/h3-4H,1-2H3
InChIKeyQSEWGOVLIQAGQY-UHFFFAOYSA-N
MW262.06 g/mol
LogP2.37
Rot. Bonds3

About 1-bromo-2,5-dimethoxy-3-nitrobenzene

1-bromo-2,5-dimethoxy-3-nitrobenzene (PubChem CID 3016927) has the molecular formula C8H8BrNO4 and a molecular weight of 262.06 g/mol. Its IUPAC name is 1-bromo-2,5-dimethoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2,5-dimethoxy-3-nitrobenzene
PubChem CID3016927
Molecular FormulaC8H8BrNO4
Molecular Weight262.06 g/mol
Exact Mass260.96
IUPAC Name1-bromo-2,5-dimethoxy-3-nitrobenzene
SMILESCOc1cc(Br)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO4/c1-13-5-3-6(9)8(14-2)7(4-5)10(11)12/h3-4H,1-2H3
InChIKeyQSEWGOVLIQAGQY-UHFFFAOYSA-N
XLogP2.37
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-2,5-dimethoxy-3-nitrobenzene?
The IUPAC name of 1-bromo-2,5-dimethoxy-3-nitrobenzene (CID 3016927) is 1-bromo-2,5-dimethoxy-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2,5-dimethoxy-3-nitrobenzene?
The canonical SMILES for 1-bromo-2,5-dimethoxy-3-nitrobenzene is COc1cc(Br)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-2,5-dimethoxy-3-nitrobenzene?
The InChIKey is QSEWGOVLIQAGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4/c1-13-5-3-6(9)8(14-2)7(4-5)10(11)12/h3-4H,1-2H3.
What are the key properties of 1-bromo-2,5-dimethoxy-3-nitrobenzene?
1-bromo-2,5-dimethoxy-3-nitrobenzene has a molecular weight of 262.06 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethoxy-3-nitrobenzene is sourced from PubChem (CID 3016927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).