2-Methylfuran-3-carbaldehyde

C6H6O2 — CID 12735590

IUPAC2-methylfuran-3-carbaldehyde
SMILESCC1=C(C=CO1)C=O
InChIInChI=1S/C6H6O2/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKeyWBFUBNWKSDINIX-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.80
Rot. Bonds1

About 2-Methylfuran-3-carbaldehyde

2-Methylfuran-3-carbaldehyde (PubChem CID 12735590) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 2-methylfuran-3-carbaldehyde.

Molecular Properties

Compound Name2-Methylfuran-3-carbaldehyde
PubChem CID12735590
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name2-methylfuran-3-carbaldehyde
SMILESCC1=C(C=CO1)C=O
InChIInChI=1S/C6H6O2/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKeyWBFUBNWKSDINIX-UHFFFAOYSA-N
XLogP0.80
TPSA30.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity90

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-Methylfuran-3-carbaldehyde?
The IUPAC name of 2-Methylfuran-3-carbaldehyde (CID 12735590) is 2-methylfuran-3-carbaldehyde.
What is the SMILES notation for 2-Methylfuran-3-carbaldehyde?
The canonical SMILES for 2-Methylfuran-3-carbaldehyde is CC1=C(C=CO1)C=O.
What is the InChIKey of 2-Methylfuran-3-carbaldehyde?
The InChIKey is WBFUBNWKSDINIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-5-6(4-7)2-3-8-5/h2-4H,1H3.
What are the key properties of 2-Methylfuran-3-carbaldehyde?
2-Methylfuran-3-carbaldehyde has a molecular weight of 110.11 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methylfuran-3-carbaldehyde is sourced from PubChem (CID 12735590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).