8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene

C16H21NO3 — CID 12787828

IUPAC8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
SMILESO=[N+]([O-])c1ccc(OC23CCCCC2CCCC3)cc1
InChIInChI=1S/C16H21NO3/c18-17(19)14-7-9-15(10-8-14)20-16-11-3-1-5-13(16)6-2-4-12-16/h7-10,13H,1-6,11-12H2
InChIKeyGHLOMCLUNQDGAO-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.48
Rot. Bonds3

About 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene

8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene (PubChem CID 12787828) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene.

Molecular Properties

Compound Name8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
PubChem CID12787828
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
SMILESO=[N+]([O-])c1ccc(OC23CCCCC2CCCC3)cc1
InChIInChI=1S/C16H21NO3/c18-17(19)14-7-9-15(10-8-14)20-16-11-3-1-5-13(16)6-2-4-12-16/h7-10,13H,1-6,11-12H2
InChIKeyGHLOMCLUNQDGAO-UHFFFAOYSA-N
XLogP4.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.48
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

1-cyclopentyloxy-4-nitrobenzene
CID 19616619
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
2-methyl-2-(4-nitrophenoxy)adamantane
CID 12510268
3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
CID 170686650
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
CID 70179817
(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
CID 23240975
CID 153008841
CID 153008841
2,4-dichloro-1-[1-(4-nitrophenoxy)cyclopentyl]benzene
CID 118455918
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
2,4-dichloro-1-[1-(4-nitrophenoxy)cyclohexyl]benzene
CID 118456146
(3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
CID 146204584

Frequently Asked Questions

What is the IUPAC name of 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
The IUPAC name of 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene (CID 12787828) is 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene.
What is the SMILES notation for 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
The canonical SMILES for 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene is O=[N+]([O-])c1ccc(OC23CCCCC2CCCC3)cc1.
What is the InChIKey of 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
The InChIKey is GHLOMCLUNQDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-17(19)14-7-9-15(10-8-14)20-16-11-3-1-5-13(16)6-2-4-12-16/h7-10,13H,1-6,11-12H2.
What are the key properties of 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene?
8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene has a molecular weight of 275.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene is sourced from PubChem (CID 12787828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).