ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate

C13H12O4 — CID 162401089

IUPACethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-2-17-13(16)10-7-11(14)8-5-3-4-6-9(8)12(10)15/h3-6,10H,2,7H2,1H3
InChIKeyIZAWJTCIDRYKIL-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.63
Rot. Bonds2

About ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate

ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate (PubChem CID 162401089) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate
PubChem CID162401089
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Nameethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-2-17-13(16)10-7-11(14)8-5-3-4-6-9(8)12(10)15/h3-6,10H,2,7H2,1H3
InChIKeyIZAWJTCIDRYKIL-UHFFFAOYSA-N
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl benzoylacetate
CID 7170
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
4-Benzoyldihydro-3H-furan-2-one
CID 229759
Ethyl 2-benzoylbutanoate
CID 319779
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10669821
Ethyl 3-(4-fluorobenzyl)-1,4-dioxo-1,4-dihydro-2-naphthalenecarboxylate
CID 755636
3-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245
ethyl 3-oxo-4H-naphthalene-2-carboxylate
CID 44347874
Ethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-oxobutanoate
CID 275107
Ethyl (3-methyl-1,4-dioxo-1,4-dhydro-2-naphthyl)acetate
CID 611429
1-Methyl-4-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 45911

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate (CID 162401089) is ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate is CCOC(=O)C1CC(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate?
The InChIKey is IZAWJTCIDRYKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-17-13(16)10-7-11(14)8-5-3-4-6-9(8)12(10)15/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate?
ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dioxo-2,3-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 162401089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).