methyl 3-hydroxy-4-methoxy-5-nitrobenzoate

C9H9NO6 — CID 171036678

IUPACmethyl 3-hydroxy-4-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc(O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6/c1-15-8-6(10(13)14)3-5(4-7(8)11)9(12)16-2/h3-4,11H,1-2H3
InChIKeyJVJKEVLDWPDXOW-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.10
Rot. Bonds3

About methyl 3-hydroxy-4-methoxy-5-nitrobenzoate

methyl 3-hydroxy-4-methoxy-5-nitrobenzoate (PubChem CID 171036678) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methoxy-5-nitrobenzoate
PubChem CID171036678
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Namemethyl 3-hydroxy-4-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc(O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6/c1-15-8-6(10(13)14)3-5(4-7(8)11)9(12)16-2/h3-4,11H,1-2H3
InChIKeyJVJKEVLDWPDXOW-UHFFFAOYSA-N
XLogP1.10
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,5-dinitro-4-phenoxybenzoate
CID 54552579
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
methyl 4-nitro-1H-indazole-6-carboxylate
CID 24728064
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methoxy-5-nitrobenzoate?
The IUPAC name of methyl 3-hydroxy-4-methoxy-5-nitrobenzoate (CID 171036678) is methyl 3-hydroxy-4-methoxy-5-nitrobenzoate.
What is the SMILES notation for methyl 3-hydroxy-4-methoxy-5-nitrobenzoate?
The canonical SMILES for methyl 3-hydroxy-4-methoxy-5-nitrobenzoate is COC(=O)c1cc(O)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-hydroxy-4-methoxy-5-nitrobenzoate?
The InChIKey is JVJKEVLDWPDXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-8-6(10(13)14)3-5(4-7(8)11)9(12)16-2/h3-4,11H,1-2H3.
What are the key properties of methyl 3-hydroxy-4-methoxy-5-nitrobenzoate?
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate has a molecular weight of 227.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methoxy-5-nitrobenzoate is sourced from PubChem (CID 171036678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).