diethyl 2-(carbamoylhydrazinylidene)butanedioate

C9H15N3O5 — CID 131879435

IUPACdiethyl 2-(carbamoylhydrazinylidene)butanedioate
SMILESCCOC(=O)CC(=NNC(N)=O)C(=O)OCC
InChIInChI=1S/C9H15N3O5/c1-3-16-7(13)5-6(8(14)17-4-2)11-12-9(10)15/h3-5H2,1-2H3,(H3,10,12,15)
InChIKeyHRDWXWYYVOUBQN-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.47
Rot. Bonds6

About diethyl 2-(carbamoylhydrazinylidene)butanedioate

diethyl 2-(carbamoylhydrazinylidene)butanedioate (PubChem CID 131879435) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is diethyl 2-(carbamoylhydrazinylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-(carbamoylhydrazinylidene)butanedioate
PubChem CID131879435
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Namediethyl 2-(carbamoylhydrazinylidene)butanedioate
SMILESCCOC(=O)CC(=NNC(N)=O)C(=O)OCC
InChIInChI=1S/C9H15N3O5/c1-3-16-7(13)5-6(8(14)17-4-2)11-12-9(10)15/h3-5H2,1-2H3,(H3,10,12,15)
InChIKeyHRDWXWYYVOUBQN-UHFFFAOYSA-N
XLogP-0.47
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
CID 10845739
ethyl 3-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]-3-oxopropanoate
CID 87585640
ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate
CID 73177102
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl (Z,3E)-3-(acetylhydrazinylidene)-4-(ethylideneamino)hex-4-enoate
CID 123312494
diethyl 3-(acetylhydrazinylidene)pentanedioate
CID 3383221
(1-aminoethylideneamino)urea
CID 85436939
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid
CID 126683785

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(carbamoylhydrazinylidene)butanedioate?
The IUPAC name of diethyl 2-(carbamoylhydrazinylidene)butanedioate (CID 131879435) is diethyl 2-(carbamoylhydrazinylidene)butanedioate.
What is the SMILES notation for diethyl 2-(carbamoylhydrazinylidene)butanedioate?
The canonical SMILES for diethyl 2-(carbamoylhydrazinylidene)butanedioate is CCOC(=O)CC(=NNC(N)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(carbamoylhydrazinylidene)butanedioate?
The InChIKey is HRDWXWYYVOUBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5/c1-3-16-7(13)5-6(8(14)17-4-2)11-12-9(10)15/h3-5H2,1-2H3,(H3,10,12,15).
What are the key properties of diethyl 2-(carbamoylhydrazinylidene)butanedioate?
diethyl 2-(carbamoylhydrazinylidene)butanedioate has a molecular weight of 245.23 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(carbamoylhydrazinylidene)butanedioate is sourced from PubChem (CID 131879435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).