ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate

C12H16N4O3 — CID 121001782

IUPACethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N/NC(=O)c1cccnc1N
InChIInChI=1S/C12H16N4O3/c1-3-19-10(17)7-8(2)15-16-12(18)9-5-4-6-14-11(9)13/h4-6H,3,7H2,1-2H3,(H2,13,14)(H,16,18)/b15-8+
InChIKeyQUWDGYHPERABNF-OVCLIPMQSA-N
MW264.28 g/mol
LogP0.72
Rot. Bonds5

About ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate

ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate (PubChem CID 121001782) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate
PubChem CID121001782
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Nameethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N/NC(=O)c1cccnc1N
InChIInChI=1S/C12H16N4O3/c1-3-19-10(17)7-8(2)15-16-12(18)9-5-4-6-14-11(9)13/h4-6H,3,7H2,1-2H3,(H2,13,14)(H,16,18)/b15-8+
InChIKeyQUWDGYHPERABNF-OVCLIPMQSA-N
XLogP0.72
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.72
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

ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
ethyl 3-(ethoxycarbonylhydrazinylidene)butanoate
CID 566543
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate
CID 5235371
2-amino-N'-methylpyridine-3-carbohydrazide
CID 86158893
2-amino-N-[(4-ethoxyphenyl)methyl]pyridine-3-carboxamide
CID 53334708
2-amino-N-[(2-ethoxyphenyl)methyl]pyridine-3-carboxamide
CID 53334706
2-amino-N',N'-dimethylpyridine-3-carbohydrazide
CID 83024659
2-amino-N-tert-butylpyridine-3-carboxamide
CID 59768561
2-amino-N-(2-methylbutyl)pyridine-3-carboxamide
CID 62692946
ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
CID 6151884

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate (CID 121001782) is ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate is CCOC(=O)C/C(C)=N/NC(=O)c1cccnc1N.
What is the InChIKey of ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate?
The InChIKey is QUWDGYHPERABNF-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-3-19-10(17)7-8(2)15-16-12(18)9-5-4-6-14-11(9)13/h4-6H,3,7H2,1-2H3,(H2,13,14)(H,16,18)/b15-8+.
What are the key properties of ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate?
ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate has a molecular weight of 264.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-[(2-aminopyridine-3-carbonyl)hydrazinylidene]butanoate is sourced from PubChem (CID 121001782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).