(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium

C9H14NO4+ — CID 147236110

IUPAC(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
SMILESC=[N+]=CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H14NO4/c1-4-13-8(11)7(6-10-3)9(12)14-5-2/h6-7H,3-5H2,1-2H3/q+1
InChIKeyGSQPAMGHVQOSQO-UHFFFAOYSA-N
MW200.21 g/mol
LogP-0.43
Rot. Bonds5

About (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium

(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium (PubChem CID 147236110) has the molecular formula C9H14NO4+ and a molecular weight of 200.21 g/mol. Its IUPAC name is (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium.

Molecular Properties

Compound Name(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
PubChem CID147236110
Molecular FormulaC9H14NO4+
Molecular Weight200.21 g/mol
Exact Mass200.09
IUPAC Name(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
SMILESC=[N+]=CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H14NO4/c1-4-13-8(11)7(6-10-3)9(12)14-5-2/h6-7H,3-5H2,1-2H3/q+1
InChIKeyGSQPAMGHVQOSQO-UHFFFAOYSA-N
XLogP-0.43
TPSA66.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-methanimidoylpropanedioate
CID 7318917
Ethyl 5-oxo-4,5-dihydroisoxazole-4-carboxylate
CID 3292775
Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
methyl N-ethyl-carbethoxyacetimidate
CID 20369368
Dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate
CID 54104806
Diethyl 2-(cyclopropyliminomethyl)propanedioate
CID 54266954
Dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate
CID 56607207
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium?
The IUPAC name of (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium (CID 147236110) is (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium.
What is the SMILES notation for (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium?
The canonical SMILES for (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium is C=[N+]=CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium?
The InChIKey is GSQPAMGHVQOSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO4/c1-4-13-8(11)7(6-10-3)9(12)14-5-2/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium?
(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium has a molecular weight of 200.21 g/mol, XLogP of -0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium is sourced from PubChem (CID 147236110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).