methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate

C13H16N2O5 — CID 28638195

IUPACmethyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NNC(=O)COc1cccc(C)c1
InChIInChI=1S/C13H16N2O5/c1-9-4-3-5-10(6-9)20-8-12(17)15-14-11(16)7-13(18)19-2/h3-6H,7-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeySXZPMQRXHMOFEX-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.08
Rot. Bonds5

About methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate

methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate (PubChem CID 28638195) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
PubChem CID28638195
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NNC(=O)COc1cccc(C)c1
InChIInChI=1S/C13H16N2O5/c1-9-4-3-5-10(6-9)20-8-12(17)15-14-11(16)7-13(18)19-2/h3-6H,7-8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeySXZPMQRXHMOFEX-UHFFFAOYSA-N
XLogP0.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxy-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 17140856
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
3-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 732321
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760
methyl (Z)-3-acetyl-4-hydroxy-5-(3-methylphenoxy)pent-3-enoate
CID 71159005
2-(3,4-dimethoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 7808998
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2-(3-methylphenoxy)-N'-(2-phenylsulfanylacetyl)acetohydrazide
CID 40649593
2-hydroxy-4-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 51193302
4-benzoyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 7601018
N'-[2-(2,5-dichlorophenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 19167991
2-(3-methylphenoxy)-N'-[2-(2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 3493807

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate (CID 28638195) is methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate is COC(=O)CC(=O)NNC(=O)COc1cccc(C)c1.
What is the InChIKey of methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
The InChIKey is SXZPMQRXHMOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9-4-3-5-10(6-9)20-8-12(17)15-14-11(16)7-13(18)19-2/h3-6H,7-8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate has a molecular weight of 280.28 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 28638195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).