4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde

C12H10O4 — CID 148933792

IUPAC4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde
SMILESCc1c(C)c2c(c(C)c1C=O)C(=O)OC2=O
InChIInChI=1S/C12H10O4/c1-5-6(2)9-10(7(3)8(5)4-13)12(15)16-11(9)14/h4H,1-3H3
InChIKeyFIRZZQIWUSAXEA-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.73
Rot. Bonds1

About 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde

4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde (PubChem CID 148933792) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde
PubChem CID148933792
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde
SMILESCc1c(C)c2c(c(C)c1C=O)C(=O)OC2=O
InChIInChI=1S/C12H10O4/c1-5-6(2)9-10(7(3)8(5)4-13)12(15)16-11(9)14/h4H,1-3H3
InChIKeyFIRZZQIWUSAXEA-UHFFFAOYSA-N
XLogP1.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162952176
2,3,4-trimethylfuro[3,4-b]pyridine-5,7-dione
CID 58426066
4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione
CID 91228126
4-(dimethylamino)-2,3,5,6-tetramethylbenzaldehyde
CID 20656490
methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
CID 163046834
(4S)-6,8-dihydroxy-4,7-dimethyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde
CID 162927047
3-(3-formyl-2,4,6-trimethylphenyl)-2,4,6-trimethylbenzaldehyde
CID 14915371
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
4,5,6,7-tetratert-butyl-2-benzofuran-1,3-dione
CID 146504473
2,4,5,6-tetramethylpyridine-3-carbaldehyde
CID 18734948
2,5-dibromo-3,6-dimethylterephthalaldehyde
CID 10936093
4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride
CID 172803944

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde?
The IUPAC name of 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde (CID 148933792) is 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde.
What is the SMILES notation for 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde?
The canonical SMILES for 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde is Cc1c(C)c2c(c(C)c1C=O)C(=O)OC2=O.
What is the InChIKey of 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde?
The InChIKey is FIRZZQIWUSAXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-5-6(2)9-10(7(3)8(5)4-13)12(15)16-11(9)14/h4H,1-3H3.
What are the key properties of 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde?
4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde has a molecular weight of 218.21 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethyl-1,3-dioxo-2-benzofuran-5-carbaldehyde is sourced from PubChem (CID 148933792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).