5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene

C9H8BrNO3 — CID 79842105

IUPAC5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
SMILESC=COc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO3/c1-3-14-9-6(2)4-7(10)5-8(9)11(12)13/h3-5H,1H2,2H3
InChIKeyKQFXUVYVNXOMRR-UHFFFAOYSA-N
MW258.07 g/mol
LogP3.19
Rot. Bonds3

About 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene

5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene (PubChem CID 79842105) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
PubChem CID79842105
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
SMILESC=COc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO3/c1-3-14-9-6(2)4-7(10)5-8(9)11(12)13/h3-5H,1H2,2H3
InChIKeyKQFXUVYVNXOMRR-UHFFFAOYSA-N
XLogP3.19
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
CID 79843253
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene (CID 79842105) is 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene is C=COc1c(C)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene?
The InChIKey is KQFXUVYVNXOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-3-14-9-6(2)4-7(10)5-8(9)11(12)13/h3-5H,1H2,2H3.
What are the key properties of 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene?
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene has a molecular weight of 258.07 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene is sourced from PubChem (CID 79842105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).