4,6-dimethylchromen-2-one;molecular hydrogen

C11H12O2 — CID 143310046

IUPAC4,6-dimethylchromen-2-one;molecular hydrogen
SMILESCc1ccc2oc(=O)cc(C)c2c1.[H][H]
InChIInChI=1S/C11H10O2.H2/c1-7-3-4-10-9(5-7)8(2)6-11(12)13-10;/h3-6H,1-2H3;1H
InChIKeyITAOAXGSKLPNSH-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.66
Rot. Bonds

About 4,6-dimethylchromen-2-one;molecular hydrogen

4,6-dimethylchromen-2-one;molecular hydrogen (PubChem CID 143310046) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4,6-dimethylchromen-2-one;molecular hydrogen.

Molecular Properties

Compound Name4,6-dimethylchromen-2-one;molecular hydrogen
PubChem CID143310046
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4,6-dimethylchromen-2-one;molecular hydrogen
SMILESCc1ccc2oc(=O)cc(C)c2c1.[H][H]
InChIInChI=1S/C11H10O2.H2/c1-7-3-4-10-9(5-7)8(2)6-11(12)13-10;/h3-6H,1-2H3;1H
InChIKeyITAOAXGSKLPNSH-UHFFFAOYSA-N
XLogP2.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.66
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

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CID 323
Osthol
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4-Hydroxycoumarin
CID 54682930
Cyclofenil
CID 2898
Yangonin
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6-Methylcoumarin
CID 7092
4-Methylphenyl acetate
CID 8797
Carvacryl acetate
CID 80792
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylchromen-2-one;molecular hydrogen?
The IUPAC name of 4,6-dimethylchromen-2-one;molecular hydrogen (CID 143310046) is 4,6-dimethylchromen-2-one;molecular hydrogen.
What is the SMILES notation for 4,6-dimethylchromen-2-one;molecular hydrogen?
The canonical SMILES for 4,6-dimethylchromen-2-one;molecular hydrogen is Cc1ccc2oc(=O)cc(C)c2c1.[H][H].
What is the InChIKey of 4,6-dimethylchromen-2-one;molecular hydrogen?
The InChIKey is ITAOAXGSKLPNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2.H2/c1-7-3-4-10-9(5-7)8(2)6-11(12)13-10;/h3-6H,1-2H3;1H.
What are the key properties of 4,6-dimethylchromen-2-one;molecular hydrogen?
4,6-dimethylchromen-2-one;molecular hydrogen has a molecular weight of 176.21 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylchromen-2-one;molecular hydrogen is sourced from PubChem (CID 143310046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).