ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate

C7H13N3O3 — CID 5385390

IUPACethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
SMILESCCOC(=O)C/C(C)=N/NC(N)=O
InChIInChI=1S/C7H13N3O3/c1-3-13-6(11)4-5(2)9-10-7(8)12/h3-4H2,1-2H3,(H3,8,10,12)/b9-5+
InChIKeyBSUHPUZHTUIERW-WEVVVXLNSA-N
MW187.20 g/mol
LogP-0.02
Rot. Bonds4

About ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate

ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate (PubChem CID 5385390) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
PubChem CID5385390
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Nameethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
SMILESCCOC(=O)C/C(C)=N/NC(N)=O
InChIInChI=1S/C7H13N3O3/c1-3-13-6(11)4-5(2)9-10-7(8)12/h3-4H2,1-2H3,(H3,8,10,12)/b9-5+
InChIKeyBSUHPUZHTUIERW-WEVVVXLNSA-N
XLogP-0.02
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 ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(ethoxycarbonylhydrazinylidene)butanoate
CID 566543
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate
CID 73177102
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
CID 10845739
(1-aminoethylideneamino)urea
CID 85436939
ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate
CID 5235371
diethyl 3-(acetylhydrazinylidene)pentanedioate
CID 3383221
[(Z)-hexan-2-ylideneamino]urea
CID 6152474
ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
CID 6151884
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl 3-[(2-naphthalen-1-ylacetyl)hydrazinylidene]butanoate
CID 3402197

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate?
The IUPAC name of ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate (CID 5385390) is ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate is CCOC(=O)C/C(C)=N/NC(N)=O.
What is the InChIKey of ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate?
The InChIKey is BSUHPUZHTUIERW-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-3-13-6(11)4-5(2)9-10-7(8)12/h3-4H2,1-2H3,(H3,8,10,12)/b9-5+.
What are the key properties of ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate?
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate has a molecular weight of 187.20 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate is sourced from PubChem (CID 5385390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).