4-(chloromethyl)-7-ethylchromen-2-one

C12H11ClO2 — CID 2437243

IUPAC4-(chloromethyl)-7-ethylchromen-2-one
SMILESCCc1ccc2c(CCl)cc(=O)oc2c1
InChIInChI=1S/C12H11ClO2/c1-2-8-3-4-10-9(7-13)6-12(14)15-11(10)5-8/h3-6H,2,7H2,1H3
InChIKeyMXSFELXUKWXHOZ-UHFFFAOYSA-N
MW222.67 g/mol
LogP3.09
Rot. Bonds2

About 4-(chloromethyl)-7-ethylchromen-2-one

4-(chloromethyl)-7-ethylchromen-2-one (PubChem CID 2437243) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 4-(chloromethyl)-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-7-ethylchromen-2-one
PubChem CID2437243
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name4-(chloromethyl)-7-ethylchromen-2-one
SMILESCCc1ccc2c(CCl)cc(=O)oc2c1
InChIInChI=1S/C12H11ClO2/c1-2-8-3-4-10-9(7-13)6-12(14)15-11(10)5-8/h3-6H,2,7H2,1H3
InChIKeyMXSFELXUKWXHOZ-UHFFFAOYSA-N
XLogP3.09
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.09
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)-7-ethylchromen-2-one?
The IUPAC name of 4-(chloromethyl)-7-ethylchromen-2-one (CID 2437243) is 4-(chloromethyl)-7-ethylchromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-7-ethylchromen-2-one?
The canonical SMILES for 4-(chloromethyl)-7-ethylchromen-2-one is CCc1ccc2c(CCl)cc(=O)oc2c1.
What is the InChIKey of 4-(chloromethyl)-7-ethylchromen-2-one?
The InChIKey is MXSFELXUKWXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-2-8-3-4-10-9(7-13)6-12(14)15-11(10)5-8/h3-6H,2,7H2,1H3.
What are the key properties of 4-(chloromethyl)-7-ethylchromen-2-one?
4-(chloromethyl)-7-ethylchromen-2-one has a molecular weight of 222.67 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-ethylchromen-2-one is sourced from PubChem (CID 2437243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).