6-Methylcoumarin

C10H8O2 — CID 7092

IUPAC6-methylchromen-2-one
SMILESCC1=CC2=C(C=C1)OC(=O)C=C2
InChIInChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChIKeyFXFYOPQLGGEACP-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.80
Rot. Bonds

About 6-Methylcoumarin

6-Methylcoumarin (PubChem CID 7092) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 6-methylchromen-2-one.

Molecular Properties

Compound Name6-Methylcoumarin
PubChem CID7092
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name6-methylchromen-2-one
SMILESCC1=CC2=C(C=C1)OC(=O)C=C2
InChIInChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChIKeyFXFYOPQLGGEACP-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity220

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
Osthol
CID 10228
Octinoxate
CID 5355130
4-Hydroxycoumarin
CID 54682930
Cyclofenil
CID 2898
Yangonin
CID 5281575
4-Methylphenyl acetate
CID 8797
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
3-Hydroxycoumarin
CID 13650
Methylumbelliferone
CID 10748
4-Methoxycinnamic Acid
CID 699414

Frequently Asked Questions

What is the IUPAC name of 6-Methylcoumarin?
The IUPAC name of 6-Methylcoumarin (CID 7092) is 6-methylchromen-2-one.
What is the SMILES notation for 6-Methylcoumarin?
The canonical SMILES for 6-Methylcoumarin is CC1=CC2=C(C=C1)OC(=O)C=C2.
What is the InChIKey of 6-Methylcoumarin?
The InChIKey is FXFYOPQLGGEACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3.
What are the key properties of 6-Methylcoumarin?
6-Methylcoumarin has a molecular weight of 160.17 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Methylcoumarin is sourced from PubChem (CID 7092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).