1-adamantyl-(4-nitrophenyl)methanol

C17H21NO3 — CID 90895152

IUPAC1-adamantyl-(4-nitrophenyl)methanol
SMILESO=[N+]([O-])c1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H21NO3/c19-16(14-1-3-15(4-2-14)18(20)21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,16,19H,5-10H2
InChIKeyDGOYRCXSFYLKIX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.84
Rot. Bonds3

About 1-adamantyl-(4-nitrophenyl)methanol

1-adamantyl-(4-nitrophenyl)methanol (PubChem CID 90895152) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-adamantyl-(4-nitrophenyl)methanol.

Molecular Properties

Compound Name1-adamantyl-(4-nitrophenyl)methanol
PubChem CID90895152
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-adamantyl-(4-nitrophenyl)methanol
SMILESO=[N+]([O-])c1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H21NO3/c19-16(14-1-3-15(4-2-14)18(20)21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,16,19H,5-10H2
InChIKeyDGOYRCXSFYLKIX-UHFFFAOYSA-N
XLogP3.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.84
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 1-adamantyl-(4-nitrophenyl)methanol?
The IUPAC name of 1-adamantyl-(4-nitrophenyl)methanol (CID 90895152) is 1-adamantyl-(4-nitrophenyl)methanol.
What is the SMILES notation for 1-adamantyl-(4-nitrophenyl)methanol?
The canonical SMILES for 1-adamantyl-(4-nitrophenyl)methanol is O=[N+]([O-])c1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantyl-(4-nitrophenyl)methanol?
The InChIKey is DGOYRCXSFYLKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(14-1-3-15(4-2-14)18(20)21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,16,19H,5-10H2.
What are the key properties of 1-adamantyl-(4-nitrophenyl)methanol?
1-adamantyl-(4-nitrophenyl)methanol has a molecular weight of 287.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(4-nitrophenyl)methanol is sourced from PubChem (CID 90895152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).