(3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium

C9H17N2O2+ — CID 76585554

IUPAC(3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium
SMILESCCOC(=O)C(C=[N+](C)C)=C(C)N
InChIInChI=1S/C9H16N2O2/c1-5-13-9(12)8(7(2)10)6-11(3)4/h6,10H,5H2,1-4H3/p+1
InChIKeyBGAUDSKKAXMSNO-UHFFFAOYSA-O
MW185.25 g/mol
LogP0.13
Rot. Bonds3

About (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium

(3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium (PubChem CID 76585554) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium.

Molecular Properties

Compound Name(3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium
PubChem CID76585554
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name(3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium
SMILESCCOC(=O)C(C=[N+](C)C)=C(C)N
InChIInChI=1S/C9H16N2O2/c1-5-13-9(12)8(7(2)10)6-11(3)4/h6,10H,5H2,1-4H3/p+1
InChIKeyBGAUDSKKAXMSNO-UHFFFAOYSA-O
XLogP0.13
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-amino-2-methanethioylbut-2-enoate
CID 87587152
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ethyl 2-hydroxyiminopropanoate
CID 6399798
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10866467
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl (Z)-3-amino-2-(ethylideneamino)but-2-enoate
CID 143409146
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium?
The IUPAC name of (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium (CID 76585554) is (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium.
What is the SMILES notation for (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium?
The canonical SMILES for (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium is CCOC(=O)C(C=[N+](C)C)=C(C)N.
What is the InChIKey of (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium?
The InChIKey is BGAUDSKKAXMSNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O2/c1-5-13-9(12)8(7(2)10)6-11(3)4/h6,10H,5H2,1-4H3/p+1.
What are the key properties of (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium?
(3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium has a molecular weight of 185.25 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-ethoxycarbonylbut-2-enylidene)-dimethylazanium is sourced from PubChem (CID 76585554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).