(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone

C14H16N2O4S — CID 77050054

IUPAC(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCC(=NO)c2ccccc21
InChIInChI=1S/C14H16N2O4S/c17-14(10-6-8-21(19,20)9-10)16-7-5-12(15-18)11-3-1-2-4-13(11)16/h1-4,10,18H,5-9H2
InChIKeyMXEZQEDYURNBHN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.04
Rot. Bonds1

About (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone

(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone (PubChem CID 77050054) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
PubChem CID77050054
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCC(=NO)c2ccccc21
InChIInChI=1S/C14H16N2O4S/c17-14(10-6-8-21(19,20)9-10)16-7-5-12(15-18)11-3-1-2-4-13(11)16/h1-4,10,18H,5-9H2
InChIKeyMXEZQEDYURNBHN-UHFFFAOYSA-N
XLogP1.04
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.04
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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Related Compounds

cyclohexyl-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]methanone
CID 114337075
(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-(oxolan-3-yl)methanone
CID 77033492
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
CID 114337052
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 95235125
4-hydroxyimino-N-phenyl-2,3-dihydroquinoline-1-carboxamide
CID 77033686
3,4-dihydro-2H-quinolin-1-yl-(1,1-dioxothian-3-yl)methanone
CID 110857121
(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-(5-methylfuran-2-yl)methanone
CID 77033785
[(4Z)-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-pyridazin-4-ylmethanone
CID 104670605
(4-chlorophenyl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77033396
1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 77033398
2-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)cyclohexan-1-ol
CID 77033802
(3-chloro-4-pyridinyl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77115317

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone (CID 77050054) is (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCC(=NO)c2ccccc21.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone?
The InChIKey is MXEZQEDYURNBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(10-6-8-21(19,20)9-10)16-7-5-12(15-18)11-3-1-2-4-13(11)16/h1-4,10,18H,5-9H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone?
(1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone has a molecular weight of 308.36 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone is sourced from PubChem (CID 77050054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).