ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate

C12H16N2O3 — CID 91299813

IUPACethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NNc1ccc(C)cc1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)8-11(15)14-13-10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyPILSBZPOXYUWDN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.39
Rot. Bonds5

About ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate

ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate (PubChem CID 91299813) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate
PubChem CID91299813
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NNc1ccc(C)cc1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)8-11(15)14-13-10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyPILSBZPOXYUWDN-UHFFFAOYSA-N
XLogP1.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-(4-methylphenyl)acetohydrazide
CID 23176925
ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
3,4,5-trihydroxy-N'-(4-methylphenyl)benzohydrazide
CID 175951204
ethyl 3-[4-[(3-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17252370
ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate
CID 6737317
ethyl 2-(2-hydrazinyl-4-methylphenyl)acetate
CID 134632289
ethyl 3-(4-bromo-3-chloroanilino)-3-oxopropanoate
CID 134123354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate (CID 91299813) is ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate is CCOC(=O)CC(=O)NNc1ccc(C)cc1.
What is the InChIKey of ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate?
The InChIKey is PILSBZPOXYUWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-12(16)8-11(15)14-13-10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate?
ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate has a molecular weight of 236.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-methylphenyl)hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 91299813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).