2,2-dimethyl-3H-chromen-4-one

C11H12O2 — CID 7454290

IUPAC2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccccc2O1
InChIInChI=1S/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3
InChIKeyDUTNTKTZIQAPGA-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.43
Rot. Bonds

About 2,2-dimethyl-3H-chromen-4-one

2,2-dimethyl-3H-chromen-4-one (PubChem CID 7454290) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-3H-chromen-4-one
PubChem CID7454290
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccccc2O1
InChIInChI=1S/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3
InChIKeyDUTNTKTZIQAPGA-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-3H-chromen-4-one (CID 7454290) is 2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2ccccc2O1.
What is the InChIKey of 2,2-dimethyl-3H-chromen-4-one?
The InChIKey is DUTNTKTZIQAPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3H-chromen-4-one?
2,2-dimethyl-3H-chromen-4-one has a molecular weight of 176.22 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 7454290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).