methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate

C12H9NO4 — CID 63990922

IUPACmethyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H9NO4/c1-17-12(16)11(15)6-10(14)9-4-2-3-8(5-9)7-13/h2-5H,6H2,1H3
InChIKeyWTONOZIAEUAZQG-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.87
Rot. Bonds4

About methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate

methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate (PubChem CID 63990922) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
PubChem CID63990922
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Namemethyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H9NO4/c1-17-12(16)11(15)6-10(14)9-4-2-3-8(5-9)7-13/h2-5H,6H2,1H3
InChIKeyWTONOZIAEUAZQG-UHFFFAOYSA-N
XLogP0.87
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxopentanoyl)benzonitrile
CID 63990730
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-(3-aminopropanoyl)benzonitrile
CID 117277123
propyl 3-cyanobenzoate
CID 43389575
3-(3-bromopropanoyl)benzonitrile
CID 91338411
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate (CID 63990922) is methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1cccc(C#N)c1.
What is the InChIKey of methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate?
The InChIKey is WTONOZIAEUAZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-17-12(16)11(15)6-10(14)9-4-2-3-8(5-9)7-13/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate?
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate has a molecular weight of 231.21 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 63990922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).