6-chlorochromen-4-one;ethane

C11H11ClO2 — CID 174636561

IUPAC6-chlorochromen-4-one;ethane
SMILESCC.O=c1ccoc2ccc(Cl)cc12
InChIInChI=1S/C9H5ClO2.C2H6/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-2/h1-5H;1-2H3
InChIKeyPBXUIBFLCKPIBH-UHFFFAOYSA-N
MW210.66 g/mol
LogP3.47
Rot. Bonds

About 6-chlorochromen-4-one;ethane

6-chlorochromen-4-one;ethane (PubChem CID 174636561) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 6-chlorochromen-4-one;ethane.

Molecular Properties

Compound Name6-chlorochromen-4-one;ethane
PubChem CID174636561
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name6-chlorochromen-4-one;ethane
SMILESCC.O=c1ccoc2ccc(Cl)cc12
InChIInChI=1S/C9H5ClO2.C2H6/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-2/h1-5H;1-2H3
InChIKeyPBXUIBFLCKPIBH-UHFFFAOYSA-N
XLogP3.47
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chlorochromen-4-one;ethane?
The IUPAC name of 6-chlorochromen-4-one;ethane (CID 174636561) is 6-chlorochromen-4-one;ethane.
What is the SMILES notation for 6-chlorochromen-4-one;ethane?
The canonical SMILES for 6-chlorochromen-4-one;ethane is CC.O=c1ccoc2ccc(Cl)cc12.
What is the InChIKey of 6-chlorochromen-4-one;ethane?
The InChIKey is PBXUIBFLCKPIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2.C2H6/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;1-2/h1-5H;1-2H3.
What are the key properties of 6-chlorochromen-4-one;ethane?
6-chlorochromen-4-one;ethane has a molecular weight of 210.66 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorochromen-4-one;ethane is sourced from PubChem (CID 174636561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).