6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one

C15H15Cl2NO2 — CID 166818248

IUPAC6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O
InChIInChI=1S/C15H15Cl2NO2/c1-8(19)13-12(16)6-11-10(14(13)17)4-5-18(15(11)20)7-9-2-3-9/h6,9H,2-5,7H2,1H3
InChIKeyGJEKZTSDOBOCDD-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.60
Rot. Bonds3

About 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one

6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166818248) has the molecular formula C15H15Cl2NO2 and a molecular weight of 312.20 g/mol. Its IUPAC name is 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID166818248
Molecular FormulaC15H15Cl2NO2
Molecular Weight312.20 g/mol
Exact Mass311.05
IUPAC Name6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O
InChIInChI=1S/C15H15Cl2NO2/c1-8(19)13-12(16)6-11-10(14(13)17)4-5-18(15(11)20)7-9-2-3-9/h6,9H,2-5,7H2,1H3
InChIKeyGJEKZTSDOBOCDD-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one (CID 166818248) is 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one is CC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O.
What is the InChIKey of 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GJEKZTSDOBOCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2/c1-8(19)13-12(16)6-11-10(14(13)17)4-5-18(15(11)20)7-9-2-3-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one?
6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 312.20 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5,7-dichloro-2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166818248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).