ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate

C7H13N3O3 — CID 73177102

IUPACethyl 3-(acetylhydrazinylidene)-3-aminopropanoate
SMILESCCOC(=O)CC(N)=NNC(C)=O
InChIInChI=1S/C7H13N3O3/c1-3-13-7(12)4-6(8)10-9-5(2)11/h3-4H2,1-2H3,(H2,8,10)(H,9,11)
InChIKeyKLOICOSVXPGKCC-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.65
Rot. Bonds4

About ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate

ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate (PubChem CID 73177102) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate.

Molecular Properties

Compound Nameethyl 3-(acetylhydrazinylidene)-3-aminopropanoate
PubChem CID73177102
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Nameethyl 3-(acetylhydrazinylidene)-3-aminopropanoate
SMILESCCOC(=O)CC(N)=NNC(C)=O
InChIInChI=1S/C7H13N3O3/c1-3-13-7(12)4-6(8)10-9-5(2)11/h3-4H2,1-2H3,(H2,8,10)(H,9,11)
InChIKeyKLOICOSVXPGKCC-UHFFFAOYSA-N
XLogP-0.65
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-(acetylhydrazinylidene)pentanedioate
CID 3383221
ethyl (3Z)-3-amino-3-(2-methylpropanoylhydrazinylidene)propanoate
CID 14871010
ethyl (3Z)-3-amino-3-[(2-methylsulfonylacetyl)hydrazinylidene]propanoate
CID 153325725
ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate
CID 123312494
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
ethyl 3-(ethoxycarbonylhydrazinylidene)butanoate
CID 566543
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
ethyl 3-amino-3-propyliminopropanoate;hydrochloride
CID 88616125
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate?
The IUPAC name of ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate (CID 73177102) is ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate.
What is the SMILES notation for ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate?
The canonical SMILES for ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate is CCOC(=O)CC(N)=NNC(C)=O.
What is the InChIKey of ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate?
The InChIKey is KLOICOSVXPGKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-3-13-7(12)4-6(8)10-9-5(2)11/h3-4H2,1-2H3,(H2,8,10)(H,9,11).
What are the key properties of ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate?
ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate has a molecular weight of 187.20 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate is sourced from PubChem (CID 73177102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).