3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one

C25H21N3O6 — CID 144895177

IUPAC3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)[N+](=O)[O-])ccc21
InChIInChI=1S/C25H21N3O6/c1-26(2)15-6-9-19-21(12-15)33-22-13-16(27(3)4)7-10-20(22)25(19)18-8-5-14(23(29)28(31)32)11-17(18)24(30)34-25/h5-13H,1-4H3
InChIKeyJYTBKXBTYOMHFO-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.80
Rot. Bonds3

About 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 144895177) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID144895177
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)[N+](=O)[O-])ccc21
InChIInChI=1S/C25H21N3O6/c1-26(2)15-6-9-19-21(12-15)33-22-13-16(27(3)4)7-10-20(22)25(19)18-8-5-14(23(29)28(31)32)11-17(18)24(30)34-25/h5-13H,1-4H3
InChIKeyJYTBKXBTYOMHFO-UHFFFAOYSA-N
XLogP3.80
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 126730967
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 134168396
3',6'-bis(dimethylamino)-1-oxo-N-phosphanylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 145079760
S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate
CID 102353647
6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
CID 126580660
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 165403554
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
CID 164517277
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
3,3-bis(4-anilinophenyl)-6-(dimethylamino)-2-benzofuran-1-one
CID 154100598

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 144895177) is 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)[N+](=O)[O-])ccc21.
What is the InChIKey of 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JYTBKXBTYOMHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-26(2)15-6-9-19-21(12-15)33-22-13-16(27(3)4)7-10-20(22)25(19)18-8-5-14(23(29)28(31)32)11-17(18)24(30)34-25/h5-13H,1-4H3.
What are the key properties of 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 459.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 144895177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).