(5S,7R)-3-(4-nitrophenyl)adamantan-1-ol

C16H19NO3 — CID 2133294

IUPAC(5S,7R)-3-(4-nitrophenyl)adamantan-1-ol
SMILESO=[N+]([O-])c1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C16H19NO3/c18-16-8-11-5-12(9-16)7-15(6-11,10-16)13-1-3-14(4-2-13)17(19)20/h1-4,11-12,18H,5-10H2/t11-,12+,15?,16?
InChIKeyOLDMLYOVKIBLLL-RJAIZQQDSA-N
MW273.33 g/mol
LogP3.18
Rot. Bonds2

About (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol

(5S,7R)-3-(4-nitrophenyl)adamantan-1-ol (PubChem CID 2133294) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-(4-nitrophenyl)adamantan-1-ol
PubChem CID2133294
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(5S,7R)-3-(4-nitrophenyl)adamantan-1-ol
SMILESO=[N+]([O-])c1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C16H19NO3/c18-16-8-11-5-12(9-16)7-15(6-11,10-16)13-1-3-14(4-2-13)17(19)20/h1-4,11-12,18H,5-10H2/t11-,12+,15?,16?
InChIKeyOLDMLYOVKIBLLL-RJAIZQQDSA-N
XLogP3.18
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol?
The IUPAC name of (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol (CID 2133294) is (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol is O=[N+]([O-])c1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol?
The InChIKey is OLDMLYOVKIBLLL-RJAIZQQDSA-N. The full InChI is InChI=1S/C16H19NO3/c18-16-8-11-5-12(9-16)7-15(6-11,10-16)13-1-3-14(4-2-13)17(19)20/h1-4,11-12,18H,5-10H2/t11-,12+,15?,16?.
What are the key properties of (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol?
(5S,7R)-3-(4-nitrophenyl)adamantan-1-ol has a molecular weight of 273.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-nitrophenyl)adamantan-1-ol is sourced from PubChem (CID 2133294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).