2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride

C10H10ClNO3S — CID 170733345

IUPAC2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride
SMILESCN1CCc2c(cccc2S(=O)(=O)Cl)C1=O
InChIInChI=1S/C10H10ClNO3S/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)16(11,14)15/h2-4H,5-6H2,1H3
InChIKeyHJCNPQHVYJTUQH-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.24
Rot. Bonds1

About 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride

2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride (PubChem CID 170733345) has the molecular formula C10H10ClNO3S and a molecular weight of 259.71 g/mol. Its IUPAC name is 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride
PubChem CID170733345
Molecular FormulaC10H10ClNO3S
Molecular Weight259.71 g/mol
Exact Mass259.01
IUPAC Name2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride
SMILESCN1CCc2c(cccc2S(=O)(=O)Cl)C1=O
InChIInChI=1S/C10H10ClNO3S/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)16(11,14)15/h2-4H,5-6H2,1H3
InChIKeyHJCNPQHVYJTUQH-UHFFFAOYSA-N
XLogP1.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride?
The IUPAC name of 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride (CID 170733345) is 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride.
What is the SMILES notation for 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride?
The canonical SMILES for 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride is CN1CCc2c(cccc2S(=O)(=O)Cl)C1=O.
What is the InChIKey of 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride?
The InChIKey is HJCNPQHVYJTUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3S/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)16(11,14)15/h2-4H,5-6H2,1H3.
What are the key properties of 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride?
2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride has a molecular weight of 259.71 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-3,4-dihydroisoquinoline-5-sulfonyl chloride is sourced from PubChem (CID 170733345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).