3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid

C9H8BrNO5 — CID 170317404

IUPAC3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C9H8BrNO5/c1-4-6(16-2)3-5(9(12)13)8(7(4)10)11(14)15/h3H,1-2H3,(H,12,13)
InChIKeyWCJDMMSAGAOFLO-UHFFFAOYSA-N
MW290.07 g/mol
LogP2.37
Rot. Bonds3

About 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid

3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid (PubChem CID 170317404) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
PubChem CID170317404
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Name3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C9H8BrNO5/c1-4-6(16-2)3-5(9(12)13)8(7(4)10)11(14)15/h3H,1-2H3,(H,12,13)
InChIKeyWCJDMMSAGAOFLO-UHFFFAOYSA-N
XLogP2.37
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
CID 22046727
3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide
CID 90083348
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
4-methoxy-3-nitrophthalic acid
CID 22663212
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid (CID 170317404) is 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid is COc1cc(C(=O)O)c([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid?
The InChIKey is WCJDMMSAGAOFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-4-6(16-2)3-5(9(12)13)8(7(4)10)11(14)15/h3H,1-2H3,(H,12,13).
What are the key properties of 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid?
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid has a molecular weight of 290.07 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 170317404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).