9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one

C25H22N2O3 — CID 91314317

IUPAC9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccc4ccccc4c3C2c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)23-18-9-4-3-6-15(18)10-11-19(23)26-20/h3-12,22,24H,13-14H2,1-2H3
InChIKeyWUUVMNZRPRUYTG-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.97
Rot. Bonds2

About 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one

9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 91314317) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID91314317
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccc4ccccc4c3C2c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)23-18-9-4-3-6-15(18)10-11-19(23)26-20/h3-12,22,24H,13-14H2,1-2H3
InChIKeyWUUVMNZRPRUYTG-UHFFFAOYSA-N
XLogP5.97
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.97
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

(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6985068
1-(3-nitrophenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2857782
ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91191572
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
(10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 92628999
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
CID 6968010
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
CID 7401068
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046
(10R)-10-(3-fluorophenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7188711
(5S,5aR)-8,8-dimethyl-5-(3-nitrophenyl)-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2196562
(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 126343289

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one (CID 91314317) is 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one is CC1(C)CC(=O)C2C(=Nc3ccc4ccccc4c3C2c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is WUUVMNZRPRUYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)23-18-9-4-3-6-15(18)10-11-19(23)26-20/h3-12,22,24H,13-14H2,1-2H3.
What are the key properties of 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one?
9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one has a molecular weight of 398.46 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 91314317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).