(10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione

C24H20N2O4 — CID 92628999

IUPAC(10R,10aS)-7,7-dimethyl-10-(3-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]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O4/c1-24(2)11-17-20(18(27)12-24)19(13-6-5-7-14(10-13)26(29)30)21-22(25-17)15-8-3-4-9-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21+/m1/s1
InChIKeyABXCCXKATRFDKB-CTNGQTDRSA-N
MW400.43 g/mol
LogP4.64
Rot. Bonds2

About (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione

(10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione (PubChem CID 92628999) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione.

Molecular Properties

Compound Name(10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
PubChem CID92628999
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(10R,10aS)-7,7-dimethyl-10-(3-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]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O4/c1-24(2)11-17-20(18(27)12-24)19(13-6-5-7-14(10-13)26(29)30)21-22(25-17)15-8-3-4-9-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21+/m1/s1
InChIKeyABXCCXKATRFDKB-CTNGQTDRSA-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

(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1118731
(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
(10R,10aS)-10-(2,4-dichlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 31113969
10-(2-chlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3113144
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
CID 7401068
9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
CID 91314317
8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135715252

Frequently Asked Questions

What is the IUPAC name of (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
The IUPAC name of (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione (CID 92628999) is (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione.
What is the SMILES notation for (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
The canonical SMILES for (10R,10aS)-7,7-dimethyl-10-(3-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]2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
The InChIKey is ABXCCXKATRFDKB-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-24(2)11-17-20(18(27)12-24)19(13-6-5-7-14(10-13)26(29)30)21-22(25-17)15-8-3-4-9-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione?
(10R,10aS)-7,7-dimethyl-10-(3-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 (10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione is sourced from PubChem (CID 92628999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).