3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C24H28N2O4 — CID 22117822

IUPAC3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28N2O4/c1-13-6-7-14(8-17(13)26(29)30)20-21-15(9-23(2,3)11-18(21)27)25-16-10-24(4,5)12-19(28)22(16)20/h6-8,20,25H,9-12H2,1-5H3
InChIKeyOQFBZLKTLCGMSN-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.88
Rot. Bonds2

About 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione

3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 22117822) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID22117822
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28N2O4/c1-13-6-7-14(8-17(13)26(29)30)20-21-15(9-23(2,3)11-18(21)27)25-16-10-24(4,5)12-19(28)22(16)20/h6-8,20,25H,9-12H2,1-5H3
InChIKeyOQFBZLKTLCGMSN-UHFFFAOYSA-N
XLogP4.88
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
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'}

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Related Compounds

(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7349609
9-[4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126099574
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
9-(3,4-difluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117846
9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126095527
4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17312463
9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126087327
3,3,6,6-tetramethyl-9-[5-(2-methyl-6-nitrophenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 51058207
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367549
4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2893322
(6R)-6-(4-hydroxy-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 29383135
methyl (4S)-2,7,7-trimethyl-4-[4-[(4-methylphenyl)methoxy]-3-nitrophenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51529320

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 22117822) is 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-].
What is the InChIKey of 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is OQFBZLKTLCGMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-13-6-7-14(8-17(13)26(29)30)20-21-15(9-23(2,3)11-18(21)27)25-16-10-24(4,5)12-19(28)22(16)20/h6-8,20,25H,9-12H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 408.50 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 22117822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).