[2-(4-tert-butylphenyl)-5-nitrophenyl]methanol

C17H19NO3 — CID 15440614

IUPAC[2-(4-tert-butylphenyl)-5-nitrophenyl]methanol
SMILESCC(C)(C)c1ccc(-c2ccc([N+](=O)[O-])cc2CO)cc1
InChIInChI=1S/C17H19NO3/c1-17(2,3)14-6-4-12(5-7-14)16-9-8-15(18(20)21)10-13(16)11-19/h4-10,19H,11H2,1-3H3
InChIKeyJWEPUWLDXCNZTI-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.05
Rot. Bonds3

About [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol

[2-(4-tert-butylphenyl)-5-nitrophenyl]methanol (PubChem CID 15440614) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-5-nitrophenyl]methanol
PubChem CID15440614
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name[2-(4-tert-butylphenyl)-5-nitrophenyl]methanol
SMILESCC(C)(C)c1ccc(-c2ccc([N+](=O)[O-])cc2CO)cc1
InChIInChI=1S/C17H19NO3/c1-17(2,3)14-6-4-12(5-7-14)16-9-8-15(18(20)21)10-13(16)11-19/h4-10,19H,11H2,1-3H3
InChIKeyJWEPUWLDXCNZTI-UHFFFAOYSA-N
XLogP4.05
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.05
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 [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol 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 [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol?
The IUPAC name of [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol (CID 15440614) is [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol is CC(C)(C)c1ccc(-c2ccc([N+](=O)[O-])cc2CO)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol?
The InChIKey is JWEPUWLDXCNZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(2,3)14-6-4-12(5-7-14)16-9-8-15(18(20)21)10-13(16)11-19/h4-10,19H,11H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol?
[2-(4-tert-butylphenyl)-5-nitrophenyl]methanol has a molecular weight of 285.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-5-nitrophenyl]methanol is sourced from PubChem (CID 15440614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).