methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate

C11H14N2O3 — CID 174431465

IUPACmethyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)NN
InChIInChI=1S/C11H14N2O3/c1-16-11(15)9(13-12)7-10(14)8-5-3-2-4-6-8/h2-6,9,13H,7,12H2,1H3
InChIKeyMTJNYJQADGPYKR-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.26
Rot. Bonds5

About methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate

methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate (PubChem CID 174431465) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
PubChem CID174431465
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)NN
InChIInChI=1S/C11H14N2O3/c1-16-11(15)9(13-12)7-10(14)8-5-3-2-4-6-8/h2-6,9,13H,7,12H2,1H3
InChIKeyMTJNYJQADGPYKR-UHFFFAOYSA-N
XLogP0.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
CID 1088578
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate (CID 174431465) is methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate is COC(=O)C(CC(=O)c1ccccc1)NN.
What is the InChIKey of methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate?
The InChIKey is MTJNYJQADGPYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-11(15)9(13-12)7-10(14)8-5-3-2-4-6-8/h2-6,9,13H,7,12H2,1H3.
What are the key properties of methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate?
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate has a molecular weight of 222.24 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 174431465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).