diethyl 2-(2-nitroethylidene)propanedioate

C9H13NO6 — CID 174558606

IUPACdiethyl 2-(2-nitroethylidene)propanedioate
SMILESCCOC(=O)C(=CC[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H13NO6/c1-3-15-8(11)7(5-6-10(13)14)9(12)16-4-2/h5H,3-4,6H2,1-2H3
InChIKeyIYPGZLPHADGBBI-UHFFFAOYSA-N
MW231.20 g/mol
LogP0.32
Rot. Bonds6

About diethyl 2-(2-nitroethylidene)propanedioate

diethyl 2-(2-nitroethylidene)propanedioate (PubChem CID 174558606) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is diethyl 2-(2-nitroethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-nitroethylidene)propanedioate
PubChem CID174558606
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namediethyl 2-(2-nitroethylidene)propanedioate
SMILESCCOC(=O)C(=CC[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H13NO6/c1-3-15-8(11)7(5-6-10(13)14)9(12)16-4-2/h5H,3-4,6H2,1-2H3
InChIKeyIYPGZLPHADGBBI-UHFFFAOYSA-N
XLogP0.32
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 121272744
ethyl (2Z)-2-ethylidene-3-oxopentanoate
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acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
CID 121222735
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sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
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CID 15632904

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-nitroethylidene)propanedioate?
The IUPAC name of diethyl 2-(2-nitroethylidene)propanedioate (CID 174558606) is diethyl 2-(2-nitroethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(2-nitroethylidene)propanedioate?
The canonical SMILES for diethyl 2-(2-nitroethylidene)propanedioate is CCOC(=O)C(=CC[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-(2-nitroethylidene)propanedioate?
The InChIKey is IYPGZLPHADGBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6/c1-3-15-8(11)7(5-6-10(13)14)9(12)16-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of diethyl 2-(2-nitroethylidene)propanedioate?
diethyl 2-(2-nitroethylidene)propanedioate has a molecular weight of 231.20 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-nitroethylidene)propanedioate is sourced from PubChem (CID 174558606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).