3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde

C10H10O3 — CID 56647977

IUPAC3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
SMILESCc1c(C=O)oc2c1C(=O)CCC2
InChIInChI=1S/C10H10O3/c1-6-9(5-11)13-8-4-2-3-7(12)10(6)8/h5H,2-4H2,1H3
InChIKeyZYSTYVOHNUHXQH-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.92
Rot. Bonds1

About 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde

3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde (PubChem CID 56647977) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
PubChem CID56647977
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
SMILESCc1c(C=O)oc2c1C(=O)CCC2
InChIInChI=1S/C10H10O3/c1-6-9(5-11)13-8-4-2-3-7(12)10(6)8/h5H,2-4H2,1H3
InChIKeyZYSTYVOHNUHXQH-UHFFFAOYSA-N
XLogP1.92
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde 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

4-oxo-3-phenyl-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde
CID 56647978
2-tert-butyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 129255493
N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 47232987
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 119411169
2-methyl-3-phenyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 102475018
2-(2,2-dimethyl-1-oxo-1,4-thiazinane-4-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 154750123
methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
CID 30033226
2-[ethyl-(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]acetic acid
CID 119206567
2-methyl-3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119237686
2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)-propylamino]acetic acid
CID 119205621
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 138994939
4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230371

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
The IUPAC name of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde (CID 56647977) is 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde is Cc1c(C=O)oc2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
The InChIKey is ZYSTYVOHNUHXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-6-9(5-11)13-8-4-2-3-7(12)10(6)8/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde?
3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 56647977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).