1-[(4-nitrophenyl)methyl]adamantane

C17H21NO2 — CID 5120552

IUPAC1-[(4-nitrophenyl)methyl]adamantane
SMILESO=[N+]([O-])c1ccc(CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H21NO2/c19-18(20)16-3-1-12(2-4-16)8-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11H2
InChIKeyHSLVTMKDGZBGKT-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.35
Rot. Bonds3

About 1-[(4-nitrophenyl)methyl]adamantane

1-[(4-nitrophenyl)methyl]adamantane (PubChem CID 5120552) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]adamantane
PubChem CID5120552
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[(4-nitrophenyl)methyl]adamantane
SMILESO=[N+]([O-])c1ccc(CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H21NO2/c19-18(20)16-3-1-12(2-4-16)8-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11H2
InChIKeyHSLVTMKDGZBGKT-UHFFFAOYSA-N
XLogP4.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(4-nitrophenyl)methyl]adamantane?
The IUPAC name of 1-[(4-nitrophenyl)methyl]adamantane (CID 5120552) is 1-[(4-nitrophenyl)methyl]adamantane.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]adamantane?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]adamantane is O=[N+]([O-])c1ccc(CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]adamantane?
The InChIKey is HSLVTMKDGZBGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-18(20)16-3-1-12(2-4-16)8-17-9-13-5-14(10-17)7-15(6-13)11-17/h1-4,13-15H,5-11H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]adamantane?
1-[(4-nitrophenyl)methyl]adamantane has a molecular weight of 271.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]adamantane is sourced from PubChem (CID 5120552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).