methyl 2-hydroxy-4-methoxy-5-nitrobenzoate

C9H9NO6 — CID 71669123

IUPACmethyl 2-hydroxy-4-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(OC)cc1O
InChIInChI=1S/C9H9NO6/c1-15-8-4-7(11)5(9(12)16-2)3-6(8)10(13)14/h3-4,11H,1-2H3
InChIKeyOZDKGSVJTFJYOC-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-hydroxy-4-methoxy-5-nitrobenzoate

methyl 2-hydroxy-4-methoxy-5-nitrobenzoate (PubChem CID 71669123) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxy-5-nitrobenzoate
PubChem CID71669123
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Namemethyl 2-hydroxy-4-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(OC)cc1O
InChIInChI=1S/C9H9NO6/c1-15-8-4-7(11)5(9(12)16-2)3-6(8)10(13)14/h3-4,11H,1-2H3
InChIKeyOZDKGSVJTFJYOC-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 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate
CID 67503490
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methoxy-5-nitrobenzoate?
The IUPAC name of methyl 2-hydroxy-4-methoxy-5-nitrobenzoate (CID 71669123) is methyl 2-hydroxy-4-methoxy-5-nitrobenzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxy-5-nitrobenzoate?
The canonical SMILES for methyl 2-hydroxy-4-methoxy-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(OC)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-methoxy-5-nitrobenzoate?
The InChIKey is OZDKGSVJTFJYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-8-4-7(11)5(9(12)16-2)3-6(8)10(13)14/h3-4,11H,1-2H3.
What are the key properties of methyl 2-hydroxy-4-methoxy-5-nitrobenzoate?
methyl 2-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 2-hydroxy-4-methoxy-5-nitrobenzoate is sourced from PubChem (CID 71669123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).