2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene

C8H7Br2NO3 — CID 165349415

IUPAC2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
SMILESCOc1cc(C)c(Br)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H7Br2NO3/c1-4-3-5(14-2)7(10)8(6(4)9)11(12)13/h3H,1-2H3
InChIKeyQGDVYNXBBOIBJR-UHFFFAOYSA-N
MW324.96 g/mol
LogP3.44
Rot. Bonds2

About 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene

2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene (PubChem CID 165349415) has the molecular formula C8H7Br2NO3 and a molecular weight of 324.96 g/mol. Its IUPAC name is 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
PubChem CID165349415
Molecular FormulaC8H7Br2NO3
Molecular Weight324.96 g/mol
Exact Mass322.88
IUPAC Name2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
SMILESCOc1cc(C)c(Br)c([N+](=O)[O-])c1Br
InChIInChI=1S/C8H7Br2NO3/c1-4-3-5(14-2)7(10)8(6(4)9)11(12)13/h3H,1-2H3
InChIKeyQGDVYNXBBOIBJR-UHFFFAOYSA-N
XLogP3.44
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.96
LogP ≤ 53.44
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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Related Compounds

1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
4-bromo-8-methoxy-6-methyl-5-nitroquinoline
CID 11738035
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene
CID 118995767
1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
CID 122237423
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
1-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene?
The IUPAC name of 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene (CID 165349415) is 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene.
What is the SMILES notation for 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene?
The canonical SMILES for 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene is COc1cc(C)c(Br)c([N+](=O)[O-])c1Br.
What is the InChIKey of 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene?
The InChIKey is QGDVYNXBBOIBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO3/c1-4-3-5(14-2)7(10)8(6(4)9)11(12)13/h3H,1-2H3.
What are the key properties of 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene?
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene has a molecular weight of 324.96 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene is sourced from PubChem (CID 165349415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).