ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate

C12H12F2N2O4 — CID 156738033

IUPACethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)NNC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2N2O4/c1-2-20-12(19)11(18)16-15-10(17)5-7-3-8(13)6-9(14)4-7/h3-4,6H,2,5H2,1H3,(H,15,17)(H,16,18)
InChIKeyJGTHQGWGNFCGSV-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.22
Rot. Bonds3

About ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate

ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate (PubChem CID 156738033) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate
PubChem CID156738033
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Nameethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)NNC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H12F2N2O4/c1-2-20-12(19)11(18)16-15-10(17)5-7-3-8(13)6-9(14)4-7/h3-4,6H,2,5H2,1H3,(H,15,17)(H,16,18)
InChIKeyJGTHQGWGNFCGSV-UHFFFAOYSA-N
XLogP0.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10377061
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CID 91656034
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
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ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate
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ethane;ethyl 2-[2-[2-(3-chloroquinolin-6-yl)acetyl]hydrazinyl]-2-oxoacetate
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ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
1-(3,5-difluorophenyl)-3-ethoxypropan-2-one
CID 79566603
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
ethyl 2-(2-chloro-4,6-difluoroanilino)-2-oxoacetate
CID 83087259
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
N-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]methanethioamide
CID 141275823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate (CID 156738033) is ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate is CCOC(=O)C(=O)NNC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate?
The InChIKey is JGTHQGWGNFCGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-2-20-12(19)11(18)16-15-10(17)5-7-3-8(13)6-9(14)4-7/h3-4,6H,2,5H2,1H3,(H,15,17)(H,16,18).
What are the key properties of ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate?
ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate has a molecular weight of 286.23 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate is sourced from PubChem (CID 156738033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).