methyl 2,4-dioxo-3-phenyldiazenylbutanoate

C11H10N2O4 — CID 91003916

IUPACmethyl 2,4-dioxo-3-phenyldiazenylbutanoate
SMILESCOC(=O)C(=O)C(C=O)/N=N/c1ccccc1
InChIInChI=1S/C11H10N2O4/c1-17-11(16)10(15)9(7-14)13-12-8-5-3-2-4-6-8/h2-7,9H,1H3/b13-12+
InChIKeyHLVPPZDOTYEBFW-OUKQBFOZSA-N
MW234.21 g/mol
LogP1.08
Rot. Bonds5

About methyl 2,4-dioxo-3-phenyldiazenylbutanoate

methyl 2,4-dioxo-3-phenyldiazenylbutanoate (PubChem CID 91003916) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is methyl 2,4-dioxo-3-phenyldiazenylbutanoate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-3-phenyldiazenylbutanoate
PubChem CID91003916
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Namemethyl 2,4-dioxo-3-phenyldiazenylbutanoate
SMILESCOC(=O)C(=O)C(C=O)/N=N/c1ccccc1
InChIInChI=1S/C11H10N2O4/c1-17-11(16)10(15)9(7-14)13-12-8-5-3-2-4-6-8/h2-7,9H,1H3/b13-12+
InChIKeyHLVPPZDOTYEBFW-OUKQBFOZSA-N
XLogP1.08
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate
CID 134893240
methyl (3S)-2-oxo-4-phenyl-3-[(3-phenyldiazenylbenzoyl)amino]butanoate
CID 11742567
[phenyl(phenyldiazenyl)methyl] formate
CID 173083254
propan-2-yl 4-phenyldiazenylbenzoate
CID 89049072
4-methyl-2-phenyldiazenylpentanoic acid
CID 54441041
diphenyldiazene;urea
CID 175083568
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate
CID 14069669
methyl 2-phenylpenta-2,4-dienoate
CID 73023142
methyl (2Z)-2-methyl-5,5-diphenylpenta-2,4-dienoate
CID 18740011
methanol;methoxymethane;N-(2-oxo-1-phenylethyl)formamide
CID 155715793

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-3-phenyldiazenylbutanoate?
The IUPAC name of methyl 2,4-dioxo-3-phenyldiazenylbutanoate (CID 91003916) is methyl 2,4-dioxo-3-phenyldiazenylbutanoate.
What is the SMILES notation for methyl 2,4-dioxo-3-phenyldiazenylbutanoate?
The canonical SMILES for methyl 2,4-dioxo-3-phenyldiazenylbutanoate is COC(=O)C(=O)C(C=O)/N=N/c1ccccc1.
What is the InChIKey of methyl 2,4-dioxo-3-phenyldiazenylbutanoate?
The InChIKey is HLVPPZDOTYEBFW-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-17-11(16)10(15)9(7-14)13-12-8-5-3-2-4-6-8/h2-7,9H,1H3/b13-12+.
What are the key properties of methyl 2,4-dioxo-3-phenyldiazenylbutanoate?
methyl 2,4-dioxo-3-phenyldiazenylbutanoate has a molecular weight of 234.21 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-3-phenyldiazenylbutanoate is sourced from PubChem (CID 91003916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).