methyl 5-hydroxy-2-nitrobenzoate

C8H7NO5 — CID 12922678

IUPACmethyl 5-hydroxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-14-8(11)6-4-5(10)2-3-7(6)9(12)13/h2-4,10H,1H3
InChIKeyVYLLCOXNYMTKMD-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.09
Rot. Bonds2

About methyl 5-hydroxy-2-nitrobenzoate

methyl 5-hydroxy-2-nitrobenzoate (PubChem CID 12922678) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is methyl 5-hydroxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-nitrobenzoate
PubChem CID12922678
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Namemethyl 5-hydroxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-14-8(11)6-4-5(10)2-3-7(6)9(12)13/h2-4,10H,1H3
InChIKeyVYLLCOXNYMTKMD-UHFFFAOYSA-N
XLogP1.09
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.09
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'}

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Related Compounds

methyl 5-hydroxy-2-[2-(5-hydroxy-2-nitrophenyl)acetyl]benzoate
CID 11566140
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-nitrobenzoate?
The IUPAC name of methyl 5-hydroxy-2-nitrobenzoate (CID 12922678) is methyl 5-hydroxy-2-nitrobenzoate.
What is the SMILES notation for methyl 5-hydroxy-2-nitrobenzoate?
The canonical SMILES for methyl 5-hydroxy-2-nitrobenzoate is COC(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-hydroxy-2-nitrobenzoate?
The InChIKey is VYLLCOXNYMTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-14-8(11)6-4-5(10)2-3-7(6)9(12)13/h2-4,10H,1H3.
What are the key properties of methyl 5-hydroxy-2-nitrobenzoate?
methyl 5-hydroxy-2-nitrobenzoate has a molecular weight of 197.15 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-nitrobenzoate is sourced from PubChem (CID 12922678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).