1-bromo-4-methoxy-2-methyl-3-nitrobenzene

C8H8BrNO3 — CID 11357012

IUPAC1-bromo-4-methoxy-2-methyl-3-nitrobenzene
SMILESCOc1ccc(Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-5-6(9)3-4-7(13-2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyRZOPBDDNOSELGK-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.67
Rot. Bonds2

About 1-bromo-4-methoxy-2-methyl-3-nitrobenzene

1-bromo-4-methoxy-2-methyl-3-nitrobenzene (PubChem CID 11357012) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2-methyl-3-nitrobenzene
PubChem CID11357012
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name1-bromo-4-methoxy-2-methyl-3-nitrobenzene
SMILESCOc1ccc(Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-5-6(9)3-4-7(13-2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyRZOPBDDNOSELGK-UHFFFAOYSA-N
XLogP2.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-methoxy-2-methyl-3-nitrobenzene?
The IUPAC name of 1-bromo-4-methoxy-2-methyl-3-nitrobenzene (CID 11357012) is 1-bromo-4-methoxy-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-bromo-4-methoxy-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-bromo-4-methoxy-2-methyl-3-nitrobenzene is COc1ccc(Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-methoxy-2-methyl-3-nitrobenzene?
The InChIKey is RZOPBDDNOSELGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-5-6(9)3-4-7(13-2)8(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 1-bromo-4-methoxy-2-methyl-3-nitrobenzene?
1-bromo-4-methoxy-2-methyl-3-nitrobenzene has a molecular weight of 246.06 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2-methyl-3-nitrobenzene is sourced from PubChem (CID 11357012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).