(4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione

C18H20N2O4 — CID 2252429

IUPAC(4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCN1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C18H20N2O4/c1-18(2)9-14-17(15(21)10-18)13(8-16(22)19(14)3)11-4-6-12(7-5-11)20(23)24/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyIDPPEDDMOJOGDC-ZDUSSCGKSA-N
MW328.37 g/mol
LogP3.18
Rot. Bonds2

About (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione

(4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 2252429) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
PubChem CID2252429
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
SMILESCN1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C18H20N2O4/c1-18(2)9-14-17(15(21)10-18)13(8-16(22)19(14)3)11-4-6-12(7-5-11)20(23)24/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyIDPPEDDMOJOGDC-ZDUSSCGKSA-N
XLogP3.18
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
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'}

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Related Compounds

(4S)-4-(4-methoxyphenyl)-1,7,7-trimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7039380
7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4540355
(4R)-7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267005
(4S)-4-(4-hydroxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 26458714
10-(4-chlorophenyl)-3,3,6,6-tetramethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 46197195
(4R)-1-(2,4-difluorophenyl)-7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266716
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880
9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126096697
9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126094163
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
9-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126083316

Frequently Asked Questions

What is the IUPAC name of (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 2252429) is (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione is CN1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
The InChIKey is IDPPEDDMOJOGDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2)9-14-17(15(21)10-18)13(8-16(22)19(14)3)11-4-6-12(7-5-11)20(23)24/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione?
(4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 328.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 2252429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).