7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione

C16H20ClNO2 — CID 63105791

IUPAC7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCCC(C)(C)C(Cl)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H20ClNO2/c1-5-16(2,3)14(17)11-7-6-10-9-13(19)18(4)15(20)12(10)8-11/h6-8,14H,5,9H2,1-4H3
InChIKeyGKEIMOACHJZRAO-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.56
Rot. Bonds3

About 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione

7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 63105791) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID63105791
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCCC(C)(C)C(Cl)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H20ClNO2/c1-5-16(2,3)14(17)11-7-6-10-9-13(19)18(4)15(20)12(10)8-11/h6-8,14H,5,9H2,1-4H3
InChIKeyGKEIMOACHJZRAO-UHFFFAOYSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 114876177
7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63104651
2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
CID 63095739
7-[chloro-(3-methylthiophen-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63105215
7-(2-chloroacetyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63097143
7-[amino(cyclobutyl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63095557
7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63107443
7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63105980
5-amino-5-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)pentanoic acid
CID 63106874
7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 104521589
7-[amino-(3-methylfuran-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63095384
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione (CID 63105791) is 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione is CCC(C)(C)C(Cl)c1ccc2c(c1)C(=O)N(C)C(=O)C2.
What is the InChIKey of 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is GKEIMOACHJZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-5-16(2,3)14(17)11-7-6-10-9-13(19)18(4)15(20)12(10)8-11/h6-8,14H,5,9H2,1-4H3.
What are the key properties of 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione?
7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 293.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63105791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).