4-(chloromethyl)-6,7-dimethylchromen-2-one

C12H11ClO2 — CID 907265

IUPAC4-(chloromethyl)-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CCl)c2cc1C
InChIInChI=1S/C12H11ClO2/c1-7-3-10-9(6-13)5-12(14)15-11(10)4-8(7)2/h3-5H,6H2,1-2H3
InChIKeyCLYXXOOLIRDIPC-UHFFFAOYSA-N
MW222.67 g/mol
LogP3.15
Rot. Bonds1

About 4-(chloromethyl)-6,7-dimethylchromen-2-one

4-(chloromethyl)-6,7-dimethylchromen-2-one (PubChem CID 907265) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 4-(chloromethyl)-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-6,7-dimethylchromen-2-one
PubChem CID907265
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name4-(chloromethyl)-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CCl)c2cc1C
InChIInChI=1S/C12H11ClO2/c1-7-3-10-9(6-13)5-12(14)15-11(10)4-8(7)2/h3-5H,6H2,1-2H3
InChIKeyCLYXXOOLIRDIPC-UHFFFAOYSA-N
XLogP3.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6,7-dimethylchromen-2-one?
The IUPAC name of 4-(chloromethyl)-6,7-dimethylchromen-2-one (CID 907265) is 4-(chloromethyl)-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-(chloromethyl)-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CCl)c2cc1C.
What is the InChIKey of 4-(chloromethyl)-6,7-dimethylchromen-2-one?
The InChIKey is CLYXXOOLIRDIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-7-3-10-9(6-13)5-12(14)15-11(10)4-8(7)2/h3-5H,6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-6,7-dimethylchromen-2-one?
4-(chloromethyl)-6,7-dimethylchromen-2-one has a molecular weight of 222.67 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6,7-dimethylchromen-2-one is sourced from PubChem (CID 907265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).