ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate

C12H14N4O4 — CID 135580762

IUPACethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N\NC(=O)c1ccncc1
InChIInChI=1S/C12H14N4O4/c1-3-20-12(18)10(16-19)8(2)14-15-11(17)9-4-6-13-7-5-9/h4-7,19H,3H2,1-2H3,(H,15,17)/b14-8-,16-10-
InChIKeyBQXVJUISLYNPIF-IXGWXLSOSA-N
MW278.27 g/mol
LogP0.58
Rot. Bonds5

About ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate

ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate (PubChem CID 135580762) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate
PubChem CID135580762
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Nameethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate
SMILESCCOC(=O)C(=N\O)/C(C)=N\NC(=O)c1ccncc1
InChIInChI=1S/C12H14N4O4/c1-3-20-12(18)10(16-19)8(2)14-15-11(17)9-4-6-13-7-5-9/h4-7,19H,3H2,1-2H3,(H,15,17)/b14-8-,16-10-
InChIKeyBQXVJUISLYNPIF-IXGWXLSOSA-N
XLogP0.58
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[4-[(2,2-diphenylacetyl)amino]benzoyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135448157
ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135554220
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
N-[(Z)-pentan-2-ylideneamino]pyridine-4-carboxamide
CID 6114549
N-(2-methylpentan-3-ylideneamino)pyridine-4-carboxamide
CID 84902461
N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]pyridine-4-carboxamide
CID 7937174
cobalt;bis(N-(1,1,1-trifluoropropan-2-ylideneamino)pyridine-4-carboxamide)
CID 50896973
2-ethoxy-N-[(Z)-1-pyridin-4-ylethylideneamino]benzamide
CID 142204372
ethyl 4-(pyridine-4-carbonylhydrazinylidene)piperidine-1-carboxylate
CID 5236956
ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588
N-[(E)-[1-(4-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164622542

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate?
The IUPAC name of ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate (CID 135580762) is ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate is CCOC(=O)C(=N\O)/C(C)=N\NC(=O)c1ccncc1.
What is the InChIKey of ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate?
The InChIKey is BQXVJUISLYNPIF-IXGWXLSOSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-20-12(18)10(16-19)8(2)14-15-11(17)9-4-6-13-7-5-9/h4-7,19H,3H2,1-2H3,(H,15,17)/b14-8-,16-10-.
What are the key properties of ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate?
ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate has a molecular weight of 278.27 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3Z)-2-hydroxyimino-3-(pyridine-4-carbonylhydrazinylidene)butanoate is sourced from PubChem (CID 135580762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).