4,5-dimethyl-1H-isochromene

C11H12O — CID 174926956

IUPAC4,5-dimethyl-1H-isochromene
SMILESCC1=COCc2cccc(C)c21
InChIInChI=1S/C11H12O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-6H,7H2,1-2H3
InChIKeyUBPHGXMPONQIEO-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.89
Rot. Bonds

About 4,5-dimethyl-1H-isochromene

4,5-dimethyl-1H-isochromene (PubChem CID 174926956) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 4,5-dimethyl-1H-isochromene.

Molecular Properties

Compound Name4,5-dimethyl-1H-isochromene
PubChem CID174926956
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name4,5-dimethyl-1H-isochromene
SMILESCC1=COCc2cccc(C)c21
InChIInChI=1S/C11H12O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-6H,7H2,1-2H3
InChIKeyUBPHGXMPONQIEO-UHFFFAOYSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-isochromene?
The IUPAC name of 4,5-dimethyl-1H-isochromene (CID 174926956) is 4,5-dimethyl-1H-isochromene.
What is the SMILES notation for 4,5-dimethyl-1H-isochromene?
The canonical SMILES for 4,5-dimethyl-1H-isochromene is CC1=COCc2cccc(C)c21.
What is the InChIKey of 4,5-dimethyl-1H-isochromene?
The InChIKey is UBPHGXMPONQIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-6H,7H2,1-2H3.
What are the key properties of 4,5-dimethyl-1H-isochromene?
4,5-dimethyl-1H-isochromene has a molecular weight of 160.22 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1H-isochromene is sourced from PubChem (CID 174926956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).