7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one

C14H19N3O3S — CID 133311956

IUPAC7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCSCC(C)N(C)c1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H19N3O3S/c1-9(8-21-3)16(2)12-7-11-10(4-5-14(18)15-11)6-13(12)17(19)20/h6-7,9H,4-5,8H2,1-3H3,(H,15,18)
InChIKeySKHPAPXLEVLEJS-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.67
Rot. Bonds5

About 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one

7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 133311956) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID133311956
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCSCC(C)N(C)c1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H19N3O3S/c1-9(8-21-3)16(2)12-7-11-10(4-5-14(18)15-11)6-13(12)17(19)20/h6-7,9H,4-5,8H2,1-3H3,(H,15,18)
InChIKeySKHPAPXLEVLEJS-UHFFFAOYSA-N
XLogP2.67
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
CID 122059567
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
7-methyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66881586
7-amino-6-[methyl(1-methylsulfanylbutan-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 115985270
6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66103519
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115637374
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
CID 2749821
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115691982

Frequently Asked Questions

What is the IUPAC name of 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one (CID 133311956) is 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one is CSCC(C)N(C)c1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is SKHPAPXLEVLEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9(8-21-3)16(2)12-7-11-10(4-5-14(18)15-11)6-13(12)17(19)20/h6-7,9H,4-5,8H2,1-3H3,(H,15,18).
What are the key properties of 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 309.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 133311956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).