3-(4-nitrophenyl)adamantane-1-carboxylic acid

C17H19NO4 — CID 2737411

IUPAC3-(4-nitrophenyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20)
InChIKeyJGYFFTQRRDPOIR-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.52
Rot. Bonds3

About 3-(4-nitrophenyl)adamantane-1-carboxylic acid

3-(4-nitrophenyl)adamantane-1-carboxylic acid (PubChem CID 2737411) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(4-nitrophenyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)adamantane-1-carboxylic acid
PubChem CID2737411
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-(4-nitrophenyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20)
InChIKeyJGYFFTQRRDPOIR-UHFFFAOYSA-N
XLogP3.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.52
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'}

Analyze 3-(4-nitrophenyl)adamantane-1-carboxylic acid 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 3-(4-nitrophenyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(4-nitrophenyl)adamantane-1-carboxylic acid (CID 2737411) is 3-(4-nitrophenyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(4-nitrophenyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(4-nitrophenyl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of 3-(4-nitrophenyl)adamantane-1-carboxylic acid?
The InChIKey is JGYFFTQRRDPOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20).
What are the key properties of 3-(4-nitrophenyl)adamantane-1-carboxylic acid?
3-(4-nitrophenyl)adamantane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 2737411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).