ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate

C13H13ClN2O4 — CID 98076020

IUPACethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O4/c1-2-20-12(18)8-7-11(17)15-16-13(19)9-5-3-4-6-10(9)14/h3-8H,2H2,1H3,(H,15,17)(H,16,19)/b8-7-
InChIKeyDIKHZNCZLIYZDM-FPLPWBNLSA-N
MW296.71 g/mol
LogP1.22
Rot. Bonds4

About ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate

ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate (PubChem CID 98076020) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate
PubChem CID98076020
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Nameethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C\C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O4/c1-2-20-12(18)8-7-11(17)15-16-13(19)9-5-3-4-6-10(9)14/h3-8H,2H2,1H3,(H,15,17)(H,16,19)/b8-7-
InChIKeyDIKHZNCZLIYZDM-FPLPWBNLSA-N
XLogP1.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-[(E)-3-(2-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9339631
2-chloro-N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]benzohydrazide
CID 9037519
ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
CID 6239951
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
CID 6234490
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
2-chloro-N'-[3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 932790
ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489709
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
CID 6233858
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate (CID 98076020) is ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate is CCOC(=O)/C=C\C(=O)NNC(=O)c1ccccc1Cl.
What is the InChIKey of ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate?
The InChIKey is DIKHZNCZLIYZDM-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-2-20-12(18)8-7-11(17)15-16-13(19)9-5-3-4-6-10(9)14/h3-8H,2H2,1H3,(H,15,17)(H,16,19)/b8-7-.
What are the key properties of ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate?
ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate has a molecular weight of 296.71 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 98076020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).