4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde

C10H8O3 — CID 118174393

IUPAC4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
SMILESCc1c(C=O)ccc2c1COC2=O
InChIInChI=1S/C10H8O3/c1-6-7(4-11)2-3-8-9(6)5-13-10(8)12/h2-4H,5H2,1H3
InChIKeyOITSCQTZUMBONU-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.48
Rot. Bonds1

About 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde

4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde (PubChem CID 118174393) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
PubChem CID118174393
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
SMILESCc1c(C=O)ccc2c1COC2=O
InChIInChI=1S/C10H8O3/c1-6-7(4-11)2-3-8-9(6)5-13-10(8)12/h2-4H,5H2,1H3
InChIKeyOITSCQTZUMBONU-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-methyl-5-[(E)-2-piperidin-1-ium-4-ylethenyl]-3H-2-benzofuran-1-one chloride
CID 86730529
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde
CID 169201248
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one
CID 175547789
3-(3-formyl-2-methylphenyl)-2-methylbenzaldehyde
CID 86188059
4-cyclopropyl-5-ethenyl-3H-2-benzofuran-1-one
CID 66643947

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
The IUPAC name of 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde (CID 118174393) is 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde.
What is the SMILES notation for 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
The canonical SMILES for 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde is Cc1c(C=O)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
The InChIKey is OITSCQTZUMBONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-6-7(4-11)2-3-8-9(6)5-13-10(8)12/h2-4H,5H2,1H3.
What are the key properties of 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde?
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde is sourced from PubChem (CID 118174393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).