2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone

C22H14FN3O9 — CID 73356684

IUPAC2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone
SMILESO=C(c1cc(-c2c(O)c([N+](=O)[O-])cc(F)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIInChI=1S/C22H14FN3O9/c23-15-9-17(25(32)33)22(29)18(19(15)26(34)35)11-7-14(21(28)16(8-11)24(30)31)20(27)13-6-5-10-3-1-2-4-12(10)13/h1-4,7-9,13,28-29H,5-6H2
InChIKeyGHKYENVSFWUIAZ-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.54
Rot. Bonds6

About 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone

2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone (PubChem CID 73356684) has the molecular formula C22H14FN3O9 and a molecular weight of 483.36 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone
PubChem CID73356684
Molecular FormulaC22H14FN3O9
Molecular Weight483.36 g/mol
Exact Mass483.07
IUPAC Name2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone
SMILESO=C(c1cc(-c2c(O)c([N+](=O)[O-])cc(F)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIInChI=1S/C22H14FN3O9/c23-15-9-17(25(32)33)22(29)18(19(15)26(34)35)11-7-14(21(28)16(8-11)24(30)31)20(27)13-6-5-10-3-1-2-4-12(10)13/h1-4,7-9,13,28-29H,5-6H2
InChIKeyGHKYENVSFWUIAZ-UHFFFAOYSA-N
XLogP4.54
TPSA186.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2,3-dihydro-1H-inden-1-yl-(2-fluorophenyl)methanone
CID 65408002
2,3-dihydro-1H-inden-1-yl-(4-methylphenyl)methanone
CID 65408196
(3-bromofuran-2-yl)-(2,3-dihydro-1H-inden-1-yl)methanone
CID 65406476
N-[4-fluoro-2-nitro-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]acetamide
CID 43056658
5-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2654690
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
4-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 9216819
2-(3-chloro-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 103039403
(3-bromo-2-fluorophenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 106644792
2-(2,3-dihydro-1H-inden-1-yl)-6-fluorophenol
CID 173126795
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 65406653
5-(furan-2-yl)-2-hydroxy-3-nitrobenzoic acid
CID 168526418

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone (CID 73356684) is 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone is O=C(c1cc(-c2c(O)c([N+](=O)[O-])cc(F)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O)C1CCc2ccccc21.
What is the InChIKey of 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone?
The InChIKey is GHKYENVSFWUIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O9/c23-15-9-17(25(32)33)22(29)18(19(15)26(34)35)11-7-14(21(28)16(8-11)24(30)31)20(27)13-6-5-10-3-1-2-4-12(10)13/h1-4,7-9,13,28-29H,5-6H2.
What are the key properties of 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone?
2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone has a molecular weight of 483.36 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-1-yl-[5-(5-fluoro-2-hydroxy-3,6-dinitrophenyl)-2-hydroxy-3-nitrophenyl]methanone is sourced from PubChem (CID 73356684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).