1-(4-nitrophenyl)adamantane

C16H19NO2 — CID 620836

IUPAC1-(4-nitrophenyl)adamantane
SMILESO=[N+]([O-])c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H19NO2/c18-17(19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKeyKGJYJYQWAMPKER-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.06
Rot. Bonds2

About 1-(4-nitrophenyl)adamantane

1-(4-nitrophenyl)adamantane (PubChem CID 620836) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(4-nitrophenyl)adamantane.

Molecular Properties

Compound Name1-(4-nitrophenyl)adamantane
PubChem CID620836
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-(4-nitrophenyl)adamantane
SMILESO=[N+]([O-])c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H19NO2/c18-17(19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKeyKGJYJYQWAMPKER-UHFFFAOYSA-N
XLogP4.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.06
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'}

Analyze 1-(4-nitrophenyl)adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)adamantane?
The IUPAC name of 1-(4-nitrophenyl)adamantane (CID 620836) is 1-(4-nitrophenyl)adamantane.
What is the SMILES notation for 1-(4-nitrophenyl)adamantane?
The canonical SMILES for 1-(4-nitrophenyl)adamantane is O=[N+]([O-])c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)adamantane?
The InChIKey is KGJYJYQWAMPKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-17(19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2.
What are the key properties of 1-(4-nitrophenyl)adamantane?
1-(4-nitrophenyl)adamantane has a molecular weight of 257.33 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)adamantane is sourced from PubChem (CID 620836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).