(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione

C24H20N2O4 — CID 1118731

IUPAC(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
SMILESCC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O4/c1-24(2)11-17-20(18(27)12-24)19(13-7-9-14(10-8-13)26(29)30)21-22(25-17)15-5-3-4-6-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21+/m0/s1
InChIKeyIYGCXBHEYNDMPP-PZJWPPBQSA-N
MW400.43 g/mol
LogP4.64
Rot. Bonds2

About (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione

(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione (PubChem CID 1118731) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione.

Molecular Properties

Compound Name(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
PubChem CID1118731
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
SMILESCC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20N2O4/c1-24(2)11-17-20(18(27)12-24)19(13-7-9-14(10-8-13)26(29)30)21-22(25-17)15-5-3-4-6-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21+/m0/s1
InChIKeyIYGCXBHEYNDMPP-PZJWPPBQSA-N
XLogP4.64
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_B(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 92628999
(10S,10aS)-10-(4-fluorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 28698705
(10S,10aR)-10-(4-chlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1004929
10-(2-chlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3113144
(10R,10aS)-10-(2,4-dichlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 31113969
benzyl (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967245
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
CID 7401068
(9R)-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877734
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878134

Frequently Asked Questions

What is the IUPAC name of (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
The IUPAC name of (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione (CID 1118731) is (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione.
What is the SMILES notation for (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
The canonical SMILES for (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione is CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
The InChIKey is IYGCXBHEYNDMPP-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-24(2)11-17-20(18(27)12-24)19(13-7-9-14(10-8-13)26(29)30)21-22(25-17)15-5-3-4-6-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione has a molecular weight of 400.43 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione is sourced from PubChem (CID 1118731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).