6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one

C13H16N2O4S — CID 66103519

IUPAC6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CO)CSc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H16N2O4S/c1-8(6-16)7-20-12-4-9-2-3-13(17)14-10(9)5-11(12)15(18)19/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyQTADYSOUJBMMDV-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.20
Rot. Bonds5

About 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one

6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66103519) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID66103519
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CO)CSc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2
InChIInChI=1S/C13H16N2O4S/c1-8(6-16)7-20-12-4-9-2-3-13(17)14-10(9)5-11(12)15(18)19/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,17)
InChIKeyQTADYSOUJBMMDV-UHFFFAOYSA-N
XLogP2.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 66103975
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133311956
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
7-methyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66881586
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
7-nitro-6-[2-(propan-2-ylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 62349118
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one (CID 66103519) is 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one is CC(CO)CSc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2.
What is the InChIKey of 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QTADYSOUJBMMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(6-16)7-20-12-4-9-2-3-13(17)14-10(9)5-11(12)15(18)19/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,17).
What are the key properties of 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one?
6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 296.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66103519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).