4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

C17H17ClN2O4 — CID 17312463

IUPAC4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O4/c1-17(2)7-12-16(14(21)8-17)10(6-15(22)19-12)9-3-4-11(18)13(5-9)20(23)24/h3-5,10H,6-8H2,1-2H3,(H,19,22)
InChIKeyJKPSGLNFOWUWSE-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.49
Rot. Bonds2

About 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione

4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (PubChem CID 17312463) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
PubChem CID17312463
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O4/c1-17(2)7-12-16(14(21)8-17)10(6-15(22)19-12)9-3-4-11(18)13(5-9)20(23)24/h3-5,10H,6-8H2,1-2H3,(H,19,22)
InChIKeyJKPSGLNFOWUWSE-UHFFFAOYSA-N
XLogP3.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione with MolForge

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Related Compounds

4-(4-chloro-3-nitrophenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064133
7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17285700
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 3162351
7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064400
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989
4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062722
(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7075014
(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248810
4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063830
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117822
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7112284
(4R)-4-(3,4-diethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413502

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione (CID 17312463) is 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
The InChIKey is JKPSGLNFOWUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-17(2)7-12-16(14(21)8-17)10(6-15(22)19-12)9-3-4-11(18)13(5-9)20(23)24/h3-5,10H,6-8H2,1-2H3,(H,19,22).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione?
4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione has a molecular weight of 348.79 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione is sourced from PubChem (CID 17312463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).