(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

C19H18N2O4 — CID 6919141

IUPAC(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2
InChIInChI=1S/C19H18N2O4/c22-15-5-1-3-13-18(15)17(11-7-9-12(10-8-11)21(24)25)19-14(20-13)4-2-6-16(19)23/h7-10,17-18H,1-6H2/t17-,18?/m1/s1
InChIKeyQYWMCWWWDLOWMS-QNSVNVJESA-N
MW338.36 g/mol
LogP3.51
Rot. Bonds2

About (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (PubChem CID 6919141) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
PubChem CID6919141
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2
InChIInChI=1S/C19H18N2O4/c22-15-5-1-3-13-18(15)17(11-7-9-12(10-8-11)21(24)25)19-14(20-13)4-2-6-16(19)23/h7-10,17-18H,1-6H2/t17-,18?/m1/s1
InChIKeyQYWMCWWWDLOWMS-QNSVNVJESA-N
XLogP3.51
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
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'}

Analyze (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione with MolForge

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Related Compounds

cyclopentyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087784
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7317317
(9S)-9-[3-[(4-methylphenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381157
9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57094624
(9R)-9-(2-prop-2-ynoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7272175
(9S)-9-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6964277
(2E,5S)-2-[(4-nitrophenyl)methylidene]-5-phenyl-5,7,8,9-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline-3,6-dione
CID 6341900
(9R)-9-[2-[(2-fluorophenyl)methoxy]phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7381240
(9R)-9-(5-chloro-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7349256
(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1118731
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
CID 7401068

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The IUPAC name of (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (CID 6919141) is (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.
What is the SMILES notation for (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The canonical SMILES for (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2.
What is the InChIKey of (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The InChIKey is QYWMCWWWDLOWMS-QNSVNVJESA-N. The full InChI is InChI=1S/C19H18N2O4/c22-15-5-1-3-13-18(15)17(11-7-9-12(10-8-11)21(24)25)19-14(20-13)4-2-6-16(19)23/h7-10,17-18H,1-6H2/t17-,18?/m1/s1.
What are the key properties of (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione has a molecular weight of 338.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is sourced from PubChem (CID 6919141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).