9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene

C19H21NO3 — CID 141064235

IUPAC9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene
SMILESO=[N+]([O-])c1ccccc1C1C2=C(CCCC2)OC2=C1CCCC2
InChIInChI=1S/C19H21NO3/c21-20(22)16-10-4-1-7-13(16)19-14-8-2-5-11-17(14)23-18-12-6-3-9-15(18)19/h1,4,7,10,19H,2-3,5-6,8-9,11-12H2
InChIKeyZKAORRTWAKSXMK-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.36
Rot. Bonds2

About 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene

9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene (PubChem CID 141064235) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene.

Molecular Properties

Compound Name9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene
PubChem CID141064235
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene
SMILESO=[N+]([O-])c1ccccc1C1C2=C(CCCC2)OC2=C1CCCC2
InChIInChI=1S/C19H21NO3/c21-20(22)16-10-4-1-7-13(16)19-14-8-2-5-11-17(14)23-18-12-6-3-9-15(18)19/h1,4,7,10,19H,2-3,5-6,8-9,11-12H2
InChIKeyZKAORRTWAKSXMK-UHFFFAOYSA-N
XLogP5.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

9-(4-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 612363
9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 781652
9-(3-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 16043413
o-Nitrophenyloctyl ether
CID 11627212
o-Nitrophenylhexyl ether
CID 53985534
o-Nitrophenylbutyl ether
CID 54433154
2-Nitrophenylpentyl ether
CID 57241460
o-Nitrophenyldecyl ether
CID 135397861
4-[(4-Fluoro-2-nitrophenyl)methyl]oxane
CID 90291501
4-[(5-Fluoro-2-nitrophenyl)methyl]oxane
CID 90291514
3,3,6,6-tetramethyl-9-[2-(2-nitrophenyl)ethenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 123788247
(E)-3,3,6,6-Tetramethyl-9-(2-nitrostyryl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 139083769

Frequently Asked Questions

What is the IUPAC name of 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene?
The IUPAC name of 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene (CID 141064235) is 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene.
What is the SMILES notation for 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene?
The canonical SMILES for 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene is O=[N+]([O-])c1ccccc1C1C2=C(CCCC2)OC2=C1CCCC2.
What is the InChIKey of 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene?
The InChIKey is ZKAORRTWAKSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-20(22)16-10-4-1-7-13(16)19-14-8-2-5-11-17(14)23-18-12-6-3-9-15(18)19/h1,4,7,10,19H,2-3,5-6,8-9,11-12H2.
What are the key properties of 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene?
9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene has a molecular weight of 311.38 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene is sourced from PubChem (CID 141064235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).