(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane

C14H17NO3 — CID 11859471

IUPAC(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(O[C@H]2CC[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C14H17NO3/c16-15(17)12-4-6-13(7-5-12)18-14-8-2-10-1-3-11(14)9-10/h4-7,10-11,14H,1-3,8-9H2/t10-,11-,14-/m0/s1
InChIKeyDZGJTSIOKBTRJP-MJVIPROJSA-N
MW247.29 g/mol
LogP3.55
Rot. Bonds3

About (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane

(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane (PubChem CID 11859471) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
PubChem CID11859471
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(O[C@H]2CC[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C14H17NO3/c16-15(17)12-4-6-13(7-5-12)18-14-8-2-10-1-3-11(14)9-10/h4-7,10-11,14H,1-3,8-9H2/t10-,11-,14-/m0/s1
InChIKeyDZGJTSIOKBTRJP-MJVIPROJSA-N
XLogP3.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.55
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-(2-chlorocyclohexyl)oxy-4-nitrobenzene
CID 70179817
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
N,N-dimethyl-4-(4-nitrophenoxy)cyclohexan-1-amine
CID 176696770
(15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 10665069
N-methyl-2-(4-nitrophenoxy)cyclohexan-1-amine
CID 102634472
4-(4-nitrophenoxy)oxane
CID 118705229
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-nitrobenzenesulfonamide
CID 4003655
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide
CID 7064921
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide
CID 11637636

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane (CID 11859471) is (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane is O=[N+]([O-])c1ccc(O[C@H]2CC[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane?
The InChIKey is DZGJTSIOKBTRJP-MJVIPROJSA-N. The full InChI is InChI=1S/C14H17NO3/c16-15(17)12-4-6-13(7-5-12)18-14-8-2-10-1-3-11(14)9-10/h4-7,10-11,14H,1-3,8-9H2/t10-,11-,14-/m0/s1.
What are the key properties of (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane?
(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane has a molecular weight of 247.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane is sourced from PubChem (CID 11859471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).