2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate

C24H19N2O5- — CID 6968010

IUPAC2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2cc([N+](=O)[O-])ccc2[O-])C1
InChIInChI=1S/C24H20N2O5/c1-24(2)10-16-20(18(28)11-24)19(15-9-12(26(30)31)7-8-17(15)27)21-22(25-16)13-5-3-4-6-14(13)23(21)29/h3-9,19-20,27H,10-11H2,1-2H3/p-1/t19-,20?/m0/s1
InChIKeyLGDKESKBEHWEDB-XJDOXCRVSA-M
MW415.43 g/mol
LogP3.82
Rot. Bonds2

About 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate

2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate (PubChem CID 6968010) has the molecular formula C24H19N2O5- and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
PubChem CID6968010
Molecular FormulaC24H19N2O5-
Molecular Weight415.43 g/mol
Exact Mass415.13
IUPAC Name2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2cc([N+](=O)[O-])ccc2[O-])C1
InChIInChI=1S/C24H20N2O5/c1-24(2)10-16-20(18(28)11-24)19(15-9-12(26(30)31)7-8-17(15)27)21-22(25-16)13-5-3-4-6-14(13)23(21)29/h3-9,19-20,27H,10-11H2,1-2H3/p-1/t19-,20?/m0/s1
InChIKeyLGDKESKBEHWEDB-XJDOXCRVSA-M
XLogP3.82
TPSA112.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.82
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

(10S)-7,7-dimethyl-10-[2-(trifluoromethyl)phenyl]-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6964986
(10S)-7,7-dimethyl-10-(4-methylphenyl)-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7064451
(10R)-10-(3-fluorophenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7188711
(10S)-10-(4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6969516
(10S)-10-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6967373
(10S)-10-(3-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7317437
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
CID 7401068
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
(10R)-10-(2-chloro-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 27858675
9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
CID 91314317
(4S)-2-methyl-3-nitro-4-phenyl-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7700112
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046

Frequently Asked Questions

What is the IUPAC name of 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate?
The IUPAC name of 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate (CID 6968010) is 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate.
What is the SMILES notation for 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate?
The canonical SMILES for 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate is CC1(C)CC(=O)C2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2cc([N+](=O)[O-])ccc2[O-])C1.
What is the InChIKey of 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate?
The InChIKey is LGDKESKBEHWEDB-XJDOXCRVSA-M. The full InChI is InChI=1S/C24H20N2O5/c1-24(2)10-16-20(18(28)11-24)19(15-9-12(26(30)31)7-8-17(15)27)21-22(25-16)13-5-3-4-6-14(13)23(21)29/h3-9,19-20,27H,10-11H2,1-2H3/p-1/t19-,20?/m0/s1.
What are the key properties of 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate?
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate has a molecular weight of 415.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate is sourced from PubChem (CID 6968010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).