7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one

C18H13NO6 — CID 156895626

IUPAC7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
SMILESO=C1c2cccc([N+](=O)[O-])c2C2(O)Oc3cc(C4CC4)ccc3C12O
InChIInChI=1S/C18H13NO6/c20-16-11-2-1-3-13(19(23)24)15(11)18(22)17(16,21)12-7-6-10(9-4-5-9)8-14(12)25-18/h1-3,6-9,21-22H,4-5H2
InChIKeyYRGADIOTARQAIY-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.09
Rot. Bonds2

About 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one

7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one (PubChem CID 156895626) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one.

Molecular Properties

Compound Name7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
PubChem CID156895626
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
SMILESO=C1c2cccc([N+](=O)[O-])c2C2(O)Oc3cc(C4CC4)ccc3C12O
InChIInChI=1S/C18H13NO6/c20-16-11-2-1-3-13(19(23)24)15(11)18(22)17(16,21)12-7-6-10(9-4-5-9)8-14(12)25-18/h1-3,6-9,21-22H,4-5H2
InChIKeyYRGADIOTARQAIY-UHFFFAOYSA-N
XLogP2.09
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 159375777
7,9b-dichloro-4b-hydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 156895674
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
CID 86716918
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-N-[4b-hydroxy-7-(2-methylcyclopropyl)-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-1H-pyrrole-2-carboxamide
CID 166790148
N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
CID 156895673
N-[4b-hydroxy-7-[(1S,2S)-2-methylcyclopropyl]-4-nitro-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]-3-methyl-5-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 161333006
4-cyclopropyl-2-nitrophenol
CID 12608020
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12925987
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 86717078
tert-butyl 4-[5-[(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamoyl]-3,4-dimethyl-1H-pyrrole-2-carbonyl]piperazine-1-carboxylate
CID 162471232

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The IUPAC name of 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one (CID 156895626) is 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one.
What is the SMILES notation for 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The canonical SMILES for 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one is O=C1c2cccc([N+](=O)[O-])c2C2(O)Oc3cc(C4CC4)ccc3C12O.
What is the InChIKey of 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
The InChIKey is YRGADIOTARQAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c20-16-11-2-1-3-13(19(23)24)15(11)18(22)17(16,21)12-7-6-10(9-4-5-9)8-14(12)25-18/h1-3,6-9,21-22H,4-5H2.
What are the key properties of 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one?
7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one has a molecular weight of 339.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one is sourced from PubChem (CID 156895626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).