3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid

C10H13NO4S — CID 21248382

IUPAC3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C1CCc2ccccc2N1
InChIInChI=1S/C9H9NO.CH4O3S/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-5(2,3)4/h1-4H,5-6H2,(H,10,11);1H3,(H,2,3,4)
InChIKeyKMJQPVHLWQWTDW-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.08
Rot. Bonds

About 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid

3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid (PubChem CID 21248382) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid.

Molecular Properties

Compound Name3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid
PubChem CID21248382
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C1CCc2ccccc2N1
InChIInChI=1S/C9H9NO.CH4O3S/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-5(2,3)4/h1-4H,5-6H2,(H,10,11);1H3,(H,2,3,4)
InChIKeyKMJQPVHLWQWTDW-UHFFFAOYSA-N
XLogP1.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-1H-quinolin-2-one;ethane
CID 90913605
ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 91147283
methane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 143703020
benzyl propanoate;3,4-dihydro-1H-quinolin-2-one
CID 70445748
1,3-dihydroindol-2-one;ethane
CID 54350510
1,3-dihydroindol-2-one;sulfamide
CID 160648154
6-(1,2,3,4-tetrahydroquinolin-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 164550089
acetic acid;1,3-dihydroindol-2-one
CID 158067424
1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid
CID 66714584
5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one
CID 89129772
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
2,3-dihydro-1H-benzo[g]indole;3,4-dihydro-1H-quinolin-2-one
CID 175227855

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid?
The IUPAC name of 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid (CID 21248382) is 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid.
What is the SMILES notation for 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid?
The canonical SMILES for 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid is CS(=O)(=O)O.O=C1CCc2ccccc2N1.
What is the InChIKey of 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid?
The InChIKey is KMJQPVHLWQWTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.CH4O3S/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-5(2,3)4/h1-4H,5-6H2,(H,10,11);1H3,(H,2,3,4).
What are the key properties of 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid?
3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid is sourced from PubChem (CID 21248382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).