(5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol

C17H19N5O3 — CID 98421208

IUPAC(5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol
SMILESO=[N+]([O-])c1cccc(-c2nnn(C34C[C@@H]5C[C@H](CC(O)(C5)C3)C4)n2)c1
InChIInChI=1S/C17H19N5O3/c23-17-8-11-4-12(9-17)7-16(6-11,10-17)22-19-15(18-20-22)13-2-1-3-14(5-13)21(24)25/h1-3,5,11-12,23H,4,6-10H2/t11-,12-,16?,17?/m0/s1
InChIKeyFHASPGMHEQOTPG-MQAIEQDTSA-N
MW341.37 g/mol
LogP2.29
Rot. Bonds3

About (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol

(5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol (PubChem CID 98421208) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol.

Molecular Properties

Compound Name(5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol
PubChem CID98421208
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol
SMILESO=[N+]([O-])c1cccc(-c2nnn(C34C[C@@H]5C[C@H](CC(O)(C5)C3)C4)n2)c1
InChIInChI=1S/C17H19N5O3/c23-17-8-11-4-12(9-17)7-16(6-11,10-17)22-19-15(18-20-22)13-2-1-3-14(5-13)21(24)25/h1-3,5,11-12,23H,4,6-10H2/t11-,12-,16?,17?/m0/s1
InChIKeyFHASPGMHEQOTPG-MQAIEQDTSA-N
XLogP2.29
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
CID 9040930
3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine
CID 91188964
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98268103
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 113384284
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole
CID 71972016
3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 2774286
3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998744
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol?
The IUPAC name of (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol (CID 98421208) is (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol.
What is the SMILES notation for (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol?
The canonical SMILES for (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol is O=[N+]([O-])c1cccc(-c2nnn(C34C[C@@H]5C[C@H](CC(O)(C5)C3)C4)n2)c1.
What is the InChIKey of (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol?
The InChIKey is FHASPGMHEQOTPG-MQAIEQDTSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-17-8-11-4-12(9-17)7-16(6-11,10-17)22-19-15(18-20-22)13-2-1-3-14(5-13)21(24)25/h1-3,5,11-12,23H,4,6-10H2/t11-,12-,16?,17?/m0/s1.
What are the key properties of (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol?
(5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol has a molecular weight of 341.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol is sourced from PubChem (CID 98421208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).