dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate

C10H9NO7 — CID 23452882

IUPACdimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O)cc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H9NO7/c1-17-9(13)6-3-5(12)4-7(10(14)18-2)8(6)11(15)16/h3-4,12H,1-2H3
InChIKeyPQRIBRIROFCBQX-UHFFFAOYSA-N
MW255.18 g/mol
LogP0.87
Rot. Bonds3

About dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate

dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate (PubChem CID 23452882) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
PubChem CID23452882
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Namedimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O)cc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H9NO7/c1-17-9(13)6-3-5(12)4-7(10(14)18-2)8(6)11(15)16/h3-4,12H,1-2H3
InChIKeyPQRIBRIROFCBQX-UHFFFAOYSA-N
XLogP0.87
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitrobenzoate
CID 12922678
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate
CID 154149072
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate (CID 23452882) is dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(O)cc(C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate?
The InChIKey is PQRIBRIROFCBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7/c1-17-9(13)6-3-5(12)4-7(10(14)18-2)8(6)11(15)16/h3-4,12H,1-2H3.
What are the key properties of dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate?
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate has a molecular weight of 255.18 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 23452882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).