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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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).