5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde

C14H8O4 — CID 86149483

IUPAC5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde
SMILESCc1cccc2c1C(=O)c1c(C=O)coc1C2=O
InChIInChI=1S/C14H8O4/c1-7-3-2-4-9-10(7)13(17)11-8(5-15)6-18-14(11)12(9)16/h2-6H,1H3
InChIKeyYCIKNVGKQDOMAG-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.18
Rot. Bonds1

About 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde

5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde (PubChem CID 86149483) has the molecular formula C14H8O4 and a molecular weight of 240.21 g/mol. Its IUPAC name is 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde
PubChem CID86149483
Molecular FormulaC14H8O4
Molecular Weight240.21 g/mol
Exact Mass240.04
IUPAC Name5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde
SMILESCc1cccc2c1C(=O)c1c(C=O)coc1C2=O
InChIInChI=1S/C14H8O4/c1-7-3-2-4-9-10(7)13(17)11-8(5-15)6-18-14(11)12(9)16/h2-6H,1H3
InChIKeyYCIKNVGKQDOMAG-UHFFFAOYSA-N
XLogP2.18
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
2,3-dibromo-5-methylnaphthalene-1,4-dione
CID 11759292
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
3,4,8-trimethylazulene-1-carbaldehyde
CID 23256998
1,5-dimethylbenzo[f]indazole-4,9-dione
CID 501286
ethyl 3,5-dimethyl-4,9-dioxobenzo[f][1]benzofuran-2-carboxylate
CID 102066919
2,3-bis(chloromethyl)-5-methylnaphthalene-1,4-dione
CID 125480132
2,3-dimethylbenzaldehyde;hydrazine
CID 158628869
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
1,7-dimethylphenanthrene-9,10-dione;ethane
CID 54539649
2-(2-fluoro-6-formylphenyl)-3-methylbenzaldehyde
CID 175847357
(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
CID 162952222

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde?
The IUPAC name of 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde (CID 86149483) is 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde.
What is the SMILES notation for 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde?
The canonical SMILES for 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde is Cc1cccc2c1C(=O)c1c(C=O)coc1C2=O.
What is the InChIKey of 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde?
The InChIKey is YCIKNVGKQDOMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4/c1-7-3-2-4-9-10(7)13(17)11-8(5-15)6-18-14(11)12(9)16/h2-6H,1H3.
What are the key properties of 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde?
5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde has a molecular weight of 240.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde is sourced from PubChem (CID 86149483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).