methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate

C12H14N2O3 — CID 98564761

IUPACmethyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
SMILESCOC(=O)[C@@H](/N=N/c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H14N2O3/c1-8-4-6-10(7-5-8)13-14-11(9(2)15)12(16)17-3/h4-7,11H,1-3H3/b14-13+/t11-/m0/s1
InChIKeyGMIZFEHEEQXFCL-JKJHPVACSA-N
MW234.25 g/mol
LogP2.21
Rot. Bonds4

About methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate

methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate (PubChem CID 98564761) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
PubChem CID98564761
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate
SMILESCOC(=O)[C@@H](/N=N/c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H14N2O3/c1-8-4-6-10(7-5-8)13-14-11(9(2)15)12(16)17-3/h4-7,11H,1-3H3/b14-13+/t11-/m0/s1
InChIKeyGMIZFEHEEQXFCL-JKJHPVACSA-N
XLogP2.21
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate (CID 98564761) is methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate is COC(=O)[C@@H](/N=N/c1ccc(C)cc1)C(C)=O.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate?
The InChIKey is GMIZFEHEEQXFCL-JKJHPVACSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-4-6-10(7-5-8)13-14-11(9(2)15)12(16)17-3/h4-7,11H,1-3H3/b14-13+/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate?
methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate has a molecular weight of 234.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)diazenyl]-3-oxobutanoate is sourced from PubChem (CID 98564761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).