1-O-ethyl 3-O-ethynyl 2-nitropropanedioate

C7H7NO6 — CID 140966174

IUPAC1-O-ethyl 3-O-ethynyl 2-nitropropanedioate
SMILESC#COC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C7H7NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h1,5H,4H2,2H3
InChIKeyQIMBIMSEEQDQII-UHFFFAOYSA-N
MW201.13 g/mol
LogP-0.67
Rot. Bonds4

About 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate

1-O-ethyl 3-O-ethynyl 2-nitropropanedioate (PubChem CID 140966174) has the molecular formula C7H7NO6 and a molecular weight of 201.13 g/mol. Its IUPAC name is 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-ethynyl 2-nitropropanedioate
PubChem CID140966174
Molecular FormulaC7H7NO6
Molecular Weight201.13 g/mol
Exact Mass201.03
IUPAC Name1-O-ethyl 3-O-ethynyl 2-nitropropanedioate
SMILESC#COC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C7H7NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h1,5H,4H2,2H3
InChIKeyQIMBIMSEEQDQII-UHFFFAOYSA-N
XLogP-0.67
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate
CID 53359295
ethyl 2-nitramidopropanoate
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CID 125471979
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
diethynyl 2-(2-oxopropyl)propanedioate
CID 130210063
ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate
CID 18683724
ethyl 4-methyl-2-nitropent-4-enoate
CID 13331830
ethyl prop-2-ynoate
CID 12182
ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
CID 15838992
ethyl 2-(pent-1-yn-3-ylamino)butanoate
CID 106229183
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
ethene;ethyl 2-nitro-3-oxopropanoate;uranium(2+)
CID 163713563

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate?
The IUPAC name of 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate (CID 140966174) is 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate is C#COC(=O)C(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate?
The InChIKey is QIMBIMSEEQDQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h1,5H,4H2,2H3.
What are the key properties of 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate?
1-O-ethyl 3-O-ethynyl 2-nitropropanedioate has a molecular weight of 201.13 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-ethynyl 2-nitropropanedioate is sourced from PubChem (CID 140966174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).