(15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C22H17NO3 — CID 10665069

IUPAC(15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESO=[N+]([O-])c1ccc(O[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C22H17NO3/c24-23(25)14-9-11-15(12-10-14)26-21-13-20-16-5-1-3-7-18(16)22(21)19-8-4-2-6-17(19)20/h1-12,20-22H,13H2/t20?,21-,22?/m1/s1
InChIKeyVIMYNRRUHNUQKW-ATKRNPRHSA-N
MW343.38 g/mol
LogP5.02
Rot. Bonds3

About (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

(15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 10665069) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name(15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID10665069
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name(15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESO=[N+]([O-])c1ccc(O[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C22H17NO3/c24-23(25)14-9-11-15(12-10-14)26-21-13-20-16-5-1-3-7-18(16)22(21)19-8-4-2-6-17(19)20/h1-12,20-22H,13H2/t20?,21-,22?/m1/s1
InChIKeyVIMYNRRUHNUQKW-ATKRNPRHSA-N
XLogP5.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.38
LogP ≤ 55.02
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-nitrophenoxy)-9H-fluorene
CID 7892468
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CID 11859471
1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
CID 70179817
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 102254937
(2R,4R)-4-(4-nitrophenoxy)-2-phenyl-3,4-dihydro-2H-chromene
CID 71407648
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
N-methyl-2-(4-nitrophenoxy)cyclohexan-1-amine
CID 102634472
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 66346515
4-(4-nitrophenoxy)oxane
CID 118705229
cis-(1R,3S)-3-[(4-nitrophenoxy)methyl]cyclopentan-1-amine
CID 11962957

Frequently Asked Questions

What is the IUPAC name of (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 10665069) is (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is O=[N+]([O-])c1ccc(O[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1.
What is the InChIKey of (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is VIMYNRRUHNUQKW-ATKRNPRHSA-N. The full InChI is InChI=1S/C22H17NO3/c24-23(25)14-9-11-15(12-10-14)26-21-13-20-16-5-1-3-7-18(16)22(21)19-8-4-2-6-17(19)20/h1-12,20-22H,13H2/t20?,21-,22?/m1/s1.
What are the key properties of (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
(15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 343.38 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-15-(4-nitrophenoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 10665069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).