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

C16H19NO3 — CID 98092473

IUPAC(5R,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?/m1/s1
InChIKeyOLDMLYOVKIBLLL-CPWXYTRJSA-N
MW273.33 g/mol
LogP3.18
Rot. Bonds2

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

(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol (PubChem CID 98092473) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol.

Molecular Properties

Compound Name(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
PubChem CID98092473
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(5R,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?/m1/s1
InChIKeyOLDMLYOVKIBLLL-CPWXYTRJSA-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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Related Compounds

1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
CID 787557
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758
3-(4-aminophenyl)adamantan-1-ol
CID 2834348
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 46201205
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8921785

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol?
The IUPAC name of (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol (CID 98092473) is (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol.
What is the SMILES notation for (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol?
The canonical SMILES for (5R,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 (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol?
The InChIKey is OLDMLYOVKIBLLL-CPWXYTRJSA-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?/m1/s1.
What are the key properties of (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol?
(5R,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 (5R,7R)-3-(4-nitrophenyl)adamantan-1-ol is sourced from PubChem (CID 98092473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).