1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one

C14H18N2O4S — CID 77033398

IUPAC1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(=NO)c2ccccc21)S(C)(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-14(2,21(3,19)20)13(17)16-9-8-11(15-18)10-6-4-5-7-12(10)16/h4-7,18H,8-9H2,1-3H3
InChIKeyWOOAYVJLXCLWQW-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.42
Rot. Bonds2

About 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one

1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 77033398) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID77033398
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(=NO)c2ccccc21)S(C)(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-14(2,21(3,19)20)13(17)16-9-8-11(15-18)10-6-4-5-7-12(10)16/h4-7,18H,8-9H2,1-3H3
InChIKeyWOOAYVJLXCLWQW-UHFFFAOYSA-N
XLogP1.42
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one (CID 77033398) is 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one is CC(C)(C(=O)N1CCC(=NO)c2ccccc21)S(C)(=O)=O.
What is the InChIKey of 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is WOOAYVJLXCLWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2,21(3,19)20)13(17)16-9-8-11(15-18)10-6-4-5-7-12(10)16/h4-7,18H,8-9H2,1-3H3.
What are the key properties of 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one?
1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 310.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 77033398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).