6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one

C13H11BrClNO2 — CID 2805940

IUPAC6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one
SMILESCN(C)c1cc(-c2ccc(Br)cc2)oc(=O)c1Cl
InChIInChI=1S/C13H11BrClNO2/c1-16(2)10-7-11(18-13(17)12(10)15)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyVAJHKGKQGPAOTB-UHFFFAOYSA-N
MW328.59 g/mol
LogP3.79
Rot. Bonds2

About 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one

6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one (PubChem CID 2805940) has the molecular formula C13H11BrClNO2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one
PubChem CID2805940
Molecular FormulaC13H11BrClNO2
Molecular Weight328.59 g/mol
Exact Mass326.97
IUPAC Name6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one
SMILESCN(C)c1cc(-c2ccc(Br)cc2)oc(=O)c1Cl
InChIInChI=1S/C13H11BrClNO2/c1-16(2)10-7-11(18-13(17)12(10)15)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyVAJHKGKQGPAOTB-UHFFFAOYSA-N
XLogP3.79
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one?
The IUPAC name of 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one (CID 2805940) is 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one.
What is the SMILES notation for 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one?
The canonical SMILES for 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one is CN(C)c1cc(-c2ccc(Br)cc2)oc(=O)c1Cl.
What is the InChIKey of 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one?
The InChIKey is VAJHKGKQGPAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2/c1-16(2)10-7-11(18-13(17)12(10)15)8-3-5-9(14)6-4-8/h3-7H,1-2H3.
What are the key properties of 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one?
6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one has a molecular weight of 328.59 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-chloro-4-(dimethylamino)pyran-2-one is sourced from PubChem (CID 2805940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).