N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide

C18H11F3N2O6 — CID 156895673

IUPACN-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
SMILESCC(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11F3N2O6/c1-8(24)22-16-11-6-5-9(18(19,20)21)7-13(11)29-17(16,26)14-10(15(16)25)3-2-4-12(14)23(27)28/h2-7,26H,1H3,(H,22,24)
InChIKeyOZLBDNCVMLWKGR-UHFFFAOYSA-N
MW408.29 g/mol
LogP2.38
Rot. Bonds2

About N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide

N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide (PubChem CID 156895673) has the molecular formula C18H11F3N2O6 and a molecular weight of 408.29 g/mol. Its IUPAC name is N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide.

Molecular Properties

Compound NameN-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
PubChem CID156895673
Molecular FormulaC18H11F3N2O6
Molecular Weight408.29 g/mol
Exact Mass408.06
IUPAC NameN-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide
SMILESCC(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc(C(F)(F)F)ccc12
InChIInChI=1S/C18H11F3N2O6/c1-8(24)22-16-11-6-5-9(18(19,20)21)7-13(11)29-17(16,26)14-10(15(16)25)3-2-4-12(14)23(27)28/h2-7,26H,1H3,(H,22,24)
InChIKeyOZLBDNCVMLWKGR-UHFFFAOYSA-N
XLogP2.38
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.38
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

N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-4-cyanobenzamide
CID 86716917
N-(4b-hydroxy-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)naphthalene-2-carboxamide
CID 86716918
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
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide
CID 86716923
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
9b-amino-4b-hydroxy-7-[(1S,2R)-2-methylcyclopropyl]-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 159375777
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
7-cyclopropyl-4b,9b-dihydroxy-4-nitroindeno[1,2-b][1]benzofuran-10-one
CID 156895626
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide
CID 118450375
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
CID 86716975
1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate
CID 158963622
N-(9b-acetamido-4b-methyl-4-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-1-yl)acetamide
CID 90132391

Frequently Asked Questions

What is the IUPAC name of N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide?
The IUPAC name of N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide (CID 156895673) is N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide.
What is the SMILES notation for N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide?
The canonical SMILES for N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide is CC(=O)NC12C(=O)c3cccc([N+](=O)[O-])c3C1(O)Oc1cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide?
The InChIKey is OZLBDNCVMLWKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O6/c1-8(24)22-16-11-6-5-9(18(19,20)21)7-13(11)29-17(16,26)14-10(15(16)25)3-2-4-12(14)23(27)28/h2-7,26H,1H3,(H,22,24).
What are the key properties of N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide?
N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide has a molecular weight of 408.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4b-hydroxy-4-nitro-10-oxo-7-(trifluoromethyl)indeno[1,2-b][1]benzofuran-9b-yl]acetamide is sourced from PubChem (CID 156895673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).