methyl 6-bromo-2-methyl-3-nitrobenzoate

C9H8BrNO4 — CID 58919616

IUPACmethyl 6-bromo-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1c(Br)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H8BrNO4/c1-5-7(11(13)14)4-3-6(10)8(5)9(12)15-2/h3-4H,1-2H3
InChIKeyOBAPNCIKBLBVIO-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.45
Rot. Bonds2

About methyl 6-bromo-2-methyl-3-nitrobenzoate

methyl 6-bromo-2-methyl-3-nitrobenzoate (PubChem CID 58919616) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is methyl 6-bromo-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 6-bromo-2-methyl-3-nitrobenzoate
PubChem CID58919616
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Namemethyl 6-bromo-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1c(Br)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H8BrNO4/c1-5-7(11(13)14)4-3-6(10)8(5)9(12)15-2/h3-4H,1-2H3
InChIKeyOBAPNCIKBLBVIO-UHFFFAOYSA-N
XLogP2.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.45
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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Related Compounds

methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
CID 58919607
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
6-bromo-2-methyl-3-nitrophenol
CID 130927076
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
methyl 2-(6-fluoro-2-methyl-3-nitrophenyl)-2-oxoacetate
CID 144932423
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 6-bromo-2-methyl-3-nitrobenzoate (CID 58919616) is methyl 6-bromo-2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 6-bromo-2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 6-bromo-2-methyl-3-nitrobenzoate is COC(=O)c1c(Br)ccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 6-bromo-2-methyl-3-nitrobenzoate?
The InChIKey is OBAPNCIKBLBVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-5-7(11(13)14)4-3-6(10)8(5)9(12)15-2/h3-4H,1-2H3.
What are the key properties of methyl 6-bromo-2-methyl-3-nitrobenzoate?
methyl 6-bromo-2-methyl-3-nitrobenzoate has a molecular weight of 274.07 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 58919616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).