1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile

C12H18N2O3 — CID 87682649

IUPAC1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile
SMILESC=C.CCOC(C)OCC.N#CC(=C=O)C#N
InChIInChI=1S/C6H14O2.C4N2O.C2H4/c1-4-7-6(3)8-5-2;5-1-4(2-6)3-7;1-2/h6H,4-5H2,1-3H3;;1-2H2
InChIKeyMALDAHSHABXONN-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.00
Rot. Bonds4

About 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile

1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile (PubChem CID 87682649) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile.

Molecular Properties

Compound Name1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile
PubChem CID87682649
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile
SMILESC=C.CCOC(C)OCC.N#CC(=C=O)C#N
InChIInChI=1S/C6H14O2.C4N2O.C2H4/c1-4-7-6(3)8-5-2;5-1-4(2-6)3-7;1-2/h6H,4-5H2,1-3H3;;1-2H2
InChIKeyMALDAHSHABXONN-UHFFFAOYSA-N
XLogP2.00
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile?
The IUPAC name of 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile (CID 87682649) is 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile.
What is the SMILES notation for 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile?
The canonical SMILES for 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile is C=C.CCOC(C)OCC.N#CC(=C=O)C#N.
What is the InChIKey of 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile?
The InChIKey is MALDAHSHABXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4N2O.C2H4/c1-4-7-6(3)8-5-2;5-1-4(2-6)3-7;1-2/h6H,4-5H2,1-3H3;;1-2H2.
What are the key properties of 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile?
1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile has a molecular weight of 238.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;ethene;2-(oxomethylidene)propanedinitrile is sourced from PubChem (CID 87682649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).