2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate

C23H25N2O5- — CID 7401068

IUPAC2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([O-])c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H26N2O5/c1-22(2)8-13-20(17(27)10-22)19(12-5-6-16(26)15(7-12)25(29)30)21-14(24-13)9-23(3,4)11-18(21)28/h5-7,19-20,26H,8-11H2,1-4H3/p-1/t19-,20?/m0/s1
InChIKeyGVSMCFCRMKKOQR-XJDOXCRVSA-M
MW409.46 g/mol
LogP3.86
Rot. Bonds2

About 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate

2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate (PubChem CID 7401068) has the molecular formula C23H25N2O5- and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate.

Molecular Properties

Compound Name2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
PubChem CID7401068
Molecular FormulaC23H25N2O5-
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([O-])c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H26N2O5/c1-22(2)8-13-20(17(27)10-22)19(12-5-6-16(26)15(7-12)25(29)30)21-14(24-13)9-23(3,4)11-18(21)28/h5-7,19-20,26H,8-11H2,1-4H3/p-1/t19-,20?/m0/s1
InChIKeyGVSMCFCRMKKOQR-XJDOXCRVSA-M
XLogP3.86
TPSA112.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 11860928
9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54431458
(10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 92628999
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1118731
4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-2-nitrophenolate
CID 2179342
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
CID 6968010
9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
CID 91314317
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117822
(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 9497778
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)phenoxy]acetate
CID 74712820

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate?
The IUPAC name of 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate (CID 7401068) is 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate.
What is the SMILES notation for 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate?
The canonical SMILES for 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate is CC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([O-])c([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate?
The InChIKey is GVSMCFCRMKKOQR-XJDOXCRVSA-M. The full InChI is InChI=1S/C23H26N2O5/c1-22(2)8-13-20(17(27)10-22)19(12-5-6-16(26)15(7-12)25(29)30)21-14(24-13)9-23(3,4)11-18(21)28/h5-7,19-20,26H,8-11H2,1-4H3/p-1/t19-,20?/m0/s1.
What are the key properties of 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate?
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate has a molecular weight of 409.46 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate is sourced from PubChem (CID 7401068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).