3,4-dihydrochromen-2-one

C9H8O2 — CID 660

IUPAC3,4-dihydrochromen-2-one
SMILESO=C1CCc2ccccc2O1
InChIInChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
InChIKeyVMUXSMXIQBNMGZ-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.54
Rot. Bonds

About 3,4-dihydrochromen-2-one

3,4-dihydrochromen-2-one (PubChem CID 660) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3,4-dihydrochromen-2-one
PubChem CID660
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3,4-dihydrochromen-2-one
SMILESO=C1CCc2ccccc2O1
InChIInChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
InChIKeyVMUXSMXIQBNMGZ-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydrochromen-2-one?
The IUPAC name of 3,4-dihydrochromen-2-one (CID 660) is 3,4-dihydrochromen-2-one.
What is the SMILES notation for 3,4-dihydrochromen-2-one?
The canonical SMILES for 3,4-dihydrochromen-2-one is O=C1CCc2ccccc2O1.
What is the InChIKey of 3,4-dihydrochromen-2-one?
The InChIKey is VMUXSMXIQBNMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2.
What are the key properties of 3,4-dihydrochromen-2-one?
3,4-dihydrochromen-2-one has a molecular weight of 148.16 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydrochromen-2-one is sourced from PubChem (CID 660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).