(2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium

C9H16NO3+ — CID 123314001

IUPAC(2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
SMILESCCOC(=O)C(C=[N+](C)C)C(C)=O
InChIInChI=1S/C9H16NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6,8H,5H2,1-4H3/q+1
InChIKeyPXRFHWXJJPESJK-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.10
Rot. Bonds4

About (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium

(2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium (PubChem CID 123314001) has the molecular formula C9H16NO3+ and a molecular weight of 186.23 g/mol. Its IUPAC name is (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium.

Molecular Properties

Compound Name(2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
PubChem CID123314001
Molecular FormulaC9H16NO3+
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
SMILESCCOC(=O)C(C=[N+](C)C)C(C)=O
InChIInChI=1S/C9H16NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6,8H,5H2,1-4H3/q+1
InChIKeyPXRFHWXJJPESJK-UHFFFAOYSA-N
XLogP0.10
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,4-difluoro-2-(methyliminomethyl)-3-oxobutanoate
CID 91447933
Methyl 2-[2-[(2-methoxycarbonyl-3-oxobutylidene)amino]ethyliminomethyl]-3-oxobutanoate
CID 90897535
Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
Methyl 3-oxo-2-(propyliminomethyl)butanoate
CID 91575217
Methyl 2-(methyliminomethyl)-3-oxobutanoate
CID 123481722
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335850
(2R)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335852

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium?
The IUPAC name of (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium (CID 123314001) is (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium.
What is the SMILES notation for (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium?
The canonical SMILES for (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium is CCOC(=O)C(C=[N+](C)C)C(C)=O.
What is the InChIKey of (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium?
The InChIKey is PXRFHWXJJPESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6,8H,5H2,1-4H3/q+1.
What are the key properties of (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium?
(2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium has a molecular weight of 186.23 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-3-oxobutylidene)-dimethylazanium is sourced from PubChem (CID 123314001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).