methyl 2-bromo-5-methyl-4-nitrobenzoate

C9H8BrNO4 — CID 131297356

IUPACmethyl 2-bromo-5-methyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8BrNO4/c1-5-3-6(9(12)15-2)7(10)4-8(5)11(13)14/h3-4H,1-2H3
InChIKeyMIAWTUURHKVHRV-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.45
Rot. Bonds2

About methyl 2-bromo-5-methyl-4-nitrobenzoate

methyl 2-bromo-5-methyl-4-nitrobenzoate (PubChem CID 131297356) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is methyl 2-bromo-5-methyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-methyl-4-nitrobenzoate
PubChem CID131297356
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Namemethyl 2-bromo-5-methyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8BrNO4/c1-5-3-6(9(12)15-2)7(10)4-8(5)11(13)14/h3-4H,1-2H3
InChIKeyMIAWTUURHKVHRV-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 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
CID 53419569
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-methyl-4-nitrobenzoate?
The IUPAC name of methyl 2-bromo-5-methyl-4-nitrobenzoate (CID 131297356) is methyl 2-bromo-5-methyl-4-nitrobenzoate.
What is the SMILES notation for methyl 2-bromo-5-methyl-4-nitrobenzoate?
The canonical SMILES for methyl 2-bromo-5-methyl-4-nitrobenzoate is COC(=O)c1cc(C)c([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 2-bromo-5-methyl-4-nitrobenzoate?
The InChIKey is MIAWTUURHKVHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-5-3-6(9(12)15-2)7(10)4-8(5)11(13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-bromo-5-methyl-4-nitrobenzoate?
methyl 2-bromo-5-methyl-4-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 2-bromo-5-methyl-4-nitrobenzoate is sourced from PubChem (CID 131297356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).