ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate

C12H11N3O4 — CID 129246974

IUPACethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)NNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)11(17)15-14-10(16)9-5-3-4-8(6-9)7-13/h3-6H,2H2,1H3,(H,14,16)(H,15,17)
InChIKeyYYMYHIYVACBPBF-UHFFFAOYSA-N
MW261.24 g/mol
LogP-0.12
Rot. Bonds2

About ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate

ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate (PubChem CID 129246974) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
PubChem CID129246974
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)NNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)11(17)15-14-10(16)9-5-3-4-8(6-9)7-13/h3-6H,2H2,1H3,(H,14,16)(H,15,17)
InChIKeyYYMYHIYVACBPBF-UHFFFAOYSA-N
XLogP-0.12
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-cyanobenzoyl)amino]-3-ethylthiourea
CID 7977611
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734
3-cyano-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 8696563
N'-(3-cyanobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440251
3-cyano-N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 8960544
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
3-cyano-N-(2-ethoxypropyl)benzamide
CID 113241599
propyl 3-cyanobenzoate
CID 43389575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate (CID 129246974) is ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate is CCOC(=O)C(=O)NNC(=O)c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate?
The InChIKey is YYMYHIYVACBPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(18)11(17)15-14-10(16)9-5-3-4-8(6-9)7-13/h3-6H,2H2,1H3,(H,14,16)(H,15,17).
What are the key properties of ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate?
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate has a molecular weight of 261.24 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate is sourced from PubChem (CID 129246974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).