6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one

C11H11ClFNO — CID 130327044

IUPAC6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one
SMILESCC1(C)NC(=O)Cc2c1ccc(Cl)c2F
InChIInChI=1S/C11H11ClFNO/c1-11(2)7-3-4-8(12)10(13)6(7)5-9(15)14-11/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyCLZXKEVIJHSBEJ-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.39
Rot. Bonds

About 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one

6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one (PubChem CID 130327044) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one
PubChem CID130327044
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one
SMILESCC1(C)NC(=O)Cc2c1ccc(Cl)c2F
InChIInChI=1S/C11H11ClFNO/c1-11(2)7-3-4-8(12)10(13)6(7)5-9(15)14-11/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyCLZXKEVIJHSBEJ-UHFFFAOYSA-N
XLogP2.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one?
The IUPAC name of 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one (CID 130327044) is 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one?
The canonical SMILES for 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one is CC1(C)NC(=O)Cc2c1ccc(Cl)c2F.
What is the InChIKey of 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one?
The InChIKey is CLZXKEVIJHSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-11(2)7-3-4-8(12)10(13)6(7)5-9(15)14-11/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one?
6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one has a molecular weight of 227.67 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-1,1-dimethyl-2,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 130327044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).