dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate

C10H11NO7 — CID 86595511

IUPACdimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)CC(C(=O)OC)([N+](=O)[O-])C=C1
InChIInChI=1S/C10H11NO7/c1-17-8(13)6-3-4-10(11(15)16,5-7(6)12)9(14)18-2/h3-4,12H,5H2,1-2H3
InChIKeyPAIQVDDUSVWFRN-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.12
Rot. Bonds3

About dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate

dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate (PubChem CID 86595511) has the molecular formula C10H11NO7 and a molecular weight of 257.20 g/mol. Its IUPAC name is dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
PubChem CID86595511
Molecular FormulaC10H11NO7
Molecular Weight257.20 g/mol
Exact Mass257.05
IUPAC Namedimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)CC(C(=O)OC)([N+](=O)[O-])C=C1
InChIInChI=1S/C10H11NO7/c1-17-8(13)6-3-4-10(11(15)16,5-7(6)12)9(14)18-2/h3-4,12H,5H2,1-2H3
InChIKeyPAIQVDDUSVWFRN-UHFFFAOYSA-N
XLogP0.12
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.12
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

dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 20531473
methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 22722569
methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
CID 88745401
methyl (4R)-8-hydroxy-4-methylspiro[2.5]octa-5,7-diene-7-carboxylate
CID 54718104
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 98454072
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate
CID 102482837
1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron
CID 174898007
methyl nitrate
CID 11724
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate (CID 86595511) is dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate is COC(=O)C1=C(O)CC(C(=O)OC)([N+](=O)[O-])C=C1.
What is the InChIKey of dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
The InChIKey is PAIQVDDUSVWFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7/c1-17-8(13)6-3-4-10(11(15)16,5-7(6)12)9(14)18-2/h3-4,12H,5H2,1-2H3.
What are the key properties of dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate?
dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate has a molecular weight of 257.20 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate is sourced from PubChem (CID 86595511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).