3-methylchromen-2-one

C10H8O2 — CID 17130

IUPAC3-methylchromen-2-one
SMILESCc1cc2ccccc2oc1=O
InChIInChI=1S/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3
InChIKeyVIIIJFZJKFXOGG-UHFFFAOYSA-N
MW160.17 g/mol
LogP2.10
Rot. Bonds

About 3-methylchromen-2-one

3-methylchromen-2-one (PubChem CID 17130) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-methylchromen-2-one.

Molecular Properties

Compound Name3-methylchromen-2-one
PubChem CID17130
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name3-methylchromen-2-one
SMILESCc1cc2ccccc2oc1=O
InChIInChI=1S/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3
InChIKeyVIIIJFZJKFXOGG-UHFFFAOYSA-N
XLogP2.10
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylchromen-2-one?
The IUPAC name of 3-methylchromen-2-one (CID 17130) is 3-methylchromen-2-one.
What is the SMILES notation for 3-methylchromen-2-one?
The canonical SMILES for 3-methylchromen-2-one is Cc1cc2ccccc2oc1=O.
What is the InChIKey of 3-methylchromen-2-one?
The InChIKey is VIIIJFZJKFXOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3.
What are the key properties of 3-methylchromen-2-one?
3-methylchromen-2-one has a molecular weight of 160.17 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylchromen-2-one is sourced from PubChem (CID 17130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).