2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one

C14H18ClNO — CID 44542956

IUPAC2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one
SMILESCC1C(=O)c2cc(Cl)ccc2CN1C(C)(C)C
InChIInChI=1S/C14H18ClNO/c1-9-13(17)12-7-11(15)6-5-10(12)8-16(9)14(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyFKPMMRLETAKLGP-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.53
Rot. Bonds

About 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one

2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one (PubChem CID 44542956) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one
PubChem CID44542956
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one
SMILESCC1C(=O)c2cc(Cl)ccc2CN1C(C)(C)C
InChIInChI=1S/C14H18ClNO/c1-9-13(17)12-7-11(15)6-5-10(12)8-16(9)14(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyFKPMMRLETAKLGP-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Chlorophenyl)-2-(piperidin-1-yl)propan-1-one
CID 43227131
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
2-(Tert-butyl(methyl)amino)-1-(3-chlorophenyl)propan-1-one
CID 20695745
2-(N,N-Diethylamino)-3''-chloropropiophenone
CID 43227726
3-[Benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one
CID 46232331
1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 91864602
3-[Benzyl(propan-2-yl)amino]-1-(4-chlorophenyl)propan-1-one
CID 46232330
1-(4-Chlorophenyl)-3-(1-methylpiperidin-2-yl)propan-1-one
CID 13343850
2-Methyl-2,3-dihydroisoquinolin-4(1H)-one
CID 10630812
Propiophenone, 4'-chloro-2-methyl-2-piperidino-, hydrochloride
CID 202860
2-[2-(3-Chlorophenyl)acetyl]-1,3-dihydroisoquinolin-4-one
CID 166339276
1-(4-Chlorophenyl)-3-(1,1-dimethylpiperidin-1-ium-2-yl)propan-1-one
CID 44349880

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one (CID 44542956) is 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one is CC1C(=O)c2cc(Cl)ccc2CN1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one?
The InChIKey is FKPMMRLETAKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9-13(17)12-7-11(15)6-5-10(12)8-16(9)14(2,3)4/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one?
2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one has a molecular weight of 251.76 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-3-methyl-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 44542956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).