7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile

C18H15N3O3S — CID 6985446

IUPAC7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2C(=NC(=S)C(C#N)=C2c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H15N3O3S/c1-18(2)7-13-16(14(22)8-18)15(12(9-19)17(25)20-13)10-3-5-11(6-4-10)21(23)24/h3-6,16H,7-8H2,1-2H3
InChIKeySGNNWWVZDGPQLN-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.66
Rot. Bonds2

About 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile

7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile (PubChem CID 6985446) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile
PubChem CID6985446
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2C(=NC(=S)C(C#N)=C2c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H15N3O3S/c1-18(2)7-13-16(14(22)8-18)15(12(9-19)17(25)20-13)10-3-5-11(6-4-10)21(23)24/h3-6,16H,7-8H2,1-2H3
InChIKeySGNNWWVZDGPQLN-UHFFFAOYSA-N
XLogP3.66
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
CID 788372
pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90753838
3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione
CID 57078971
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 7080020
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
CID 6968010
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile
CID 90421258
2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90914039
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile (CID 6985446) is 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile is CC1(C)CC(=O)C2C(=NC(=S)C(C#N)=C2c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile?
The InChIKey is SGNNWWVZDGPQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-18(2)7-13-16(14(22)8-18)15(12(9-19)17(25)20-13)10-3-5-11(6-4-10)21(23)24/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile?
7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile has a molecular weight of 353.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile is sourced from PubChem (CID 6985446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).