(1,3-diethoxy-3-oxopropylidene)azanium chloride

C7H14ClNO3 — CID 11171566

IUPAC(1,3-diethoxy-3-oxopropylidene)azanium chloride
SMILESCCOC(=[NH2+])CC(=O)OCC.[Cl-]
InChIInChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H
InChIKeyHYMXUYQKXCHWDC-UHFFFAOYSA-N
MW195.65 g/mol
LogP-3.86
Rot. Bonds4

About (1,3-diethoxy-3-oxopropylidene)azanium chloride

(1,3-diethoxy-3-oxopropylidene)azanium chloride (PubChem CID 11171566) has the molecular formula C7H14ClNO3 and a molecular weight of 195.65 g/mol. Its IUPAC name is (1,3-diethoxy-3-oxopropylidene)azanium chloride.

Molecular Properties

Compound Name(1,3-diethoxy-3-oxopropylidene)azanium chloride
PubChem CID11171566
Molecular FormulaC7H14ClNO3
Molecular Weight195.65 g/mol
Exact Mass195.07
IUPAC Name(1,3-diethoxy-3-oxopropylidene)azanium chloride
SMILESCCOC(=[NH2+])CC(=O)OCC.[Cl-]
InChIInChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H
InChIKeyHYMXUYQKXCHWDC-UHFFFAOYSA-N
XLogP-3.86
TPSA61.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 5-3.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethoxy-3-iminopropionate hydrochloride
CID 75345
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
CID 75346
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate hydrochloride
CID 13451610
Ethoxycarbonylethyl acetimidate hydrochloride
CID 129761782
Carbethoxyethylacetimidate
CID 129761783
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
CID 13451609
1-Fluoroethyl 3-ethoxy-3-iminopropanoate
CID 20266935
Ethyl 3-fluorooxy-3-iminopropanoate
CID 142122433
Ethyl 3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 255856
Ethyl 3-ethoxy-2,2-difluoro-3-iminopropanoate
CID 256719
ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 98506015
Methyl 3-imino-3-methoxypropanoate;dihydrochloride
CID 139595460

Frequently Asked Questions

What is the IUPAC name of (1,3-diethoxy-3-oxopropylidene)azanium chloride?
The IUPAC name of (1,3-diethoxy-3-oxopropylidene)azanium chloride (CID 11171566) is (1,3-diethoxy-3-oxopropylidene)azanium chloride.
What is the SMILES notation for (1,3-diethoxy-3-oxopropylidene)azanium chloride?
The canonical SMILES for (1,3-diethoxy-3-oxopropylidene)azanium chloride is CCOC(=[NH2+])CC(=O)OCC.[Cl-].
What is the InChIKey of (1,3-diethoxy-3-oxopropylidene)azanium chloride?
The InChIKey is HYMXUYQKXCHWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H.
What are the key properties of (1,3-diethoxy-3-oxopropylidene)azanium chloride?
(1,3-diethoxy-3-oxopropylidene)azanium chloride has a molecular weight of 195.65 g/mol, XLogP of -3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethoxy-3-oxopropylidene)azanium chloride is sourced from PubChem (CID 11171566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).