methyl 4-hydroxy-2-methyl-3-nitrobenzoate

C9H9NO5 — CID 141461433

IUPACmethyl 4-hydroxy-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H9NO5/c1-5-6(9(12)15-2)3-4-7(11)8(5)10(13)14/h3-4,11H,1-2H3
InChIKeyGVGDZFGDYKOURK-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.40
Rot. Bonds2

About methyl 4-hydroxy-2-methyl-3-nitrobenzoate

methyl 4-hydroxy-2-methyl-3-nitrobenzoate (PubChem CID 141461433) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methyl-3-nitrobenzoate
PubChem CID141461433
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl 4-hydroxy-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O)c([N+](=O)[O-])c1C
InChIInChI=1S/C9H9NO5/c1-5-6(9(12)15-2)3-4-7(11)8(5)10(13)14/h3-4,11H,1-2H3
InChIKeyGVGDZFGDYKOURK-UHFFFAOYSA-N
XLogP1.40
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-hydroxy-2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
4-hydroxy-2-methyl-3-nitrobenzamide
CID 20981195
methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
CID 118368536
methyl 4-(2,2-difluoroethylamino)-2-methyl-3-nitrobenzoate
CID 177149367
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 4-hydroxy-2-methyl-3-nitrobenzoate (CID 141461433) is methyl 4-hydroxy-2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-hydroxy-2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-hydroxy-2-methyl-3-nitrobenzoate is COC(=O)c1ccc(O)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 4-hydroxy-2-methyl-3-nitrobenzoate?
The InChIKey is GVGDZFGDYKOURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-5-6(9(12)15-2)3-4-7(11)8(5)10(13)14/h3-4,11H,1-2H3.
What are the key properties of methyl 4-hydroxy-2-methyl-3-nitrobenzoate?
methyl 4-hydroxy-2-methyl-3-nitrobenzoate has a molecular weight of 211.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 141461433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).