1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one

C14H13Cl2NO — CID 15334751

IUPAC1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc2c(Cl)cc(Cl)cc2cn1
InChIInChI=1S/C14H13Cl2NO/c1-14(2,3)13(18)12-6-10-8(7-17-12)4-9(15)5-11(10)16/h4-7H,1-3H3
InChIKeyMZRHTNWKSSDMJB-UHFFFAOYSA-N
MW282.17 g/mol
LogP4.77
Rot. Bonds1

About 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one

1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 15334751) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one
PubChem CID15334751
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc2c(Cl)cc(Cl)cc2cn1
InChIInChI=1S/C14H13Cl2NO/c1-14(2,3)13(18)12-6-10-8(7-17-12)4-9(15)5-11(10)16/h4-7H,1-3H3
InChIKeyMZRHTNWKSSDMJB-UHFFFAOYSA-N
XLogP4.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-dichloro-3-methylisoquinoline
CID 169499833
1-(4-chloro-2-pyridinyl)-2,2-dimethylpropan-1-one
CID 140918459
5,7-dichloroisoquinolin-3-amine
CID 53418201
1-(6-amino-5-chloro-3-pyridinyl)-2,2-dimethylpropan-1-one
CID 71036305
2-(2,4,6-trichlorophenyl)pyrimidine-5-carboxylic acid
CID 118830549
bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate
CID 156874353
1-[2-tert-butyl-6-(2,2-dimethylpropanoyl)pyrimidin-4-yl]-2,2-dimethylpropan-1-one
CID 171748809
2,2-dimethyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 115529797
6-[(2,4,6-trichlorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43453105
3,5-dichloro-2-[(5-methyl-3-pyridinyl)methoxy]benzoic acid
CID 102881324
2-(3,5-dichloro-2-pyridinyl)-2-hydroxypropanoic acid
CID 21288449
1-(2,6-dibromo-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 140918467

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one (CID 15334751) is 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc2c(Cl)cc(Cl)cc2cn1.
What is the InChIKey of 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is MZRHTNWKSSDMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c1-14(2,3)13(18)12-6-10-8(7-17-12)4-9(15)5-11(10)16/h4-7H,1-3H3.
What are the key properties of 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one?
1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 282.17 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloroisoquinolin-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 15334751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).