dimethyl (E)-6-nitronon-3-enedioate

C11H17NO6 — CID 11379909

IUPACdimethyl (E)-6-nitronon-3-enedioate
SMILESCOC(=O)C/C=C/CC(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C11H17NO6/c1-17-10(13)6-4-3-5-9(12(15)16)7-8-11(14)18-2/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyNDROKNDMRMWOOY-ONEGZZNKSA-N
MW259.26 g/mol
LogP1.09
Rot. Bonds8

About dimethyl (E)-6-nitronon-3-enedioate

dimethyl (E)-6-nitronon-3-enedioate (PubChem CID 11379909) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is dimethyl (E)-6-nitronon-3-enedioate.

Molecular Properties

Compound Namedimethyl (E)-6-nitronon-3-enedioate
PubChem CID11379909
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namedimethyl (E)-6-nitronon-3-enedioate
SMILESCOC(=O)C/C=C/CC(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C11H17NO6/c1-17-10(13)6-4-3-5-9(12(15)16)7-8-11(14)18-2/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyNDROKNDMRMWOOY-ONEGZZNKSA-N
XLogP1.09
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (E)-6-nitronon-3-enedioate?
The IUPAC name of dimethyl (E)-6-nitronon-3-enedioate (CID 11379909) is dimethyl (E)-6-nitronon-3-enedioate.
What is the SMILES notation for dimethyl (E)-6-nitronon-3-enedioate?
The canonical SMILES for dimethyl (E)-6-nitronon-3-enedioate is COC(=O)C/C=C/CC(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl (E)-6-nitronon-3-enedioate?
The InChIKey is NDROKNDMRMWOOY-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17NO6/c1-17-10(13)6-4-3-5-9(12(15)16)7-8-11(14)18-2/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of dimethyl (E)-6-nitronon-3-enedioate?
dimethyl (E)-6-nitronon-3-enedioate has a molecular weight of 259.26 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-6-nitronon-3-enedioate is sourced from PubChem (CID 11379909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).