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

C9H9NO6 — CID 165356318

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

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

methyl 2-hydroxy-5-methoxy-4-nitrobenzoate (PubChem CID 165356318) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-methoxy-4-nitrobenzoate
PubChem CID165356318
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Namemethyl 2-hydroxy-5-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1cc(OC)c([N+](=O)[O-])cc1O
InChIInChI=1S/C9H9NO6/c1-15-8-3-5(9(12)16-2)7(11)4-6(8)10(13)14/h3-4,11H,1-2H3
InChIKeyJNFHTQKKJJXWCX-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-4-methoxy-5-nitrobenzoate
CID 71669123
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
CID 159450517
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-methoxy-4-nitrobenzoate?
The IUPAC name of methyl 2-hydroxy-5-methoxy-4-nitrobenzoate (CID 165356318) is methyl 2-hydroxy-5-methoxy-4-nitrobenzoate.
What is the SMILES notation for methyl 2-hydroxy-5-methoxy-4-nitrobenzoate?
The canonical SMILES for methyl 2-hydroxy-5-methoxy-4-nitrobenzoate is COC(=O)c1cc(OC)c([N+](=O)[O-])cc1O.
What is the InChIKey of methyl 2-hydroxy-5-methoxy-4-nitrobenzoate?
The InChIKey is JNFHTQKKJJXWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-8-3-5(9(12)16-2)7(11)4-6(8)10(13)14/h3-4,11H,1-2H3.
What are the key properties of methyl 2-hydroxy-5-methoxy-4-nitrobenzoate?
methyl 2-hydroxy-5-methoxy-4-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-5-methoxy-4-nitrobenzoate is sourced from PubChem (CID 165356318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).