methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate

C14H13NO5 — CID 67378088

IUPACmethyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1(N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-7(16)10(13(19)20-2)14(15)11(17)8-5-3-4-6-9(8)12(14)18/h3-6,10H,15H2,1-2H3
InChIKeyVXXZCOCFRBKZNO-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.14
Rot. Bonds3

About methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate

methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate (PubChem CID 67378088) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
PubChem CID67378088
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1(N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-7(16)10(13(19)20-2)14(15)11(17)8-5-3-4-6-9(8)12(14)18/h3-6,10H,15H2,1-2H3
InChIKeyVXXZCOCFRBKZNO-UHFFFAOYSA-N
XLogP0.14
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594577
methyl 2-amino-2-[5-(1-amino-2-oxopropyl)naphthalen-1-yl]acetate
CID 142960386
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
(2-chloro-1,3-dioxoinden-2-yl) acetate
CID 12675777
dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594439
methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate
CID 13270885
[9-[2-[9-(methoxycarbonyloxymethyl)fluoren-9-yl]ethyl]fluoren-9-yl]methyl methyl carbonate
CID 118345017
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate?
The IUPAC name of methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate (CID 67378088) is methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate is COC(=O)C(C(C)=O)C1(N)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate?
The InChIKey is VXXZCOCFRBKZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-7(16)10(13(19)20-2)14(15)11(17)8-5-3-4-6-9(8)12(14)18/h3-6,10H,15H2,1-2H3.
What are the key properties of methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate?
methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate has a molecular weight of 275.26 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate is sourced from PubChem (CID 67378088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).