3-(4-methylphenyl)-4-nitrophenol

C13H11NO3 — CID 45098062

IUPAC3-(4-methylphenyl)-4-nitrophenol
SMILESCc1ccc(-c2cc(O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO3/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)14(16)17/h2-8,15H,1H3
InChIKeyOPUKBNXEEGQXRG-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.28
Rot. Bonds2

About 3-(4-methylphenyl)-4-nitrophenol

3-(4-methylphenyl)-4-nitrophenol (PubChem CID 45098062) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-nitrophenol.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-nitrophenol
PubChem CID45098062
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name3-(4-methylphenyl)-4-nitrophenol
SMILESCc1ccc(-c2cc(O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO3/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)14(16)17/h2-8,15H,1H3
InChIKeyOPUKBNXEEGQXRG-UHFFFAOYSA-N
XLogP3.28
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 53.28
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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Related Compounds

4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085
2-[4-(5-methyl-2-nitrophenyl)phenyl]ethanamine
CID 82039501
4-methyl-3-nitrophenol
CID 16271
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
4-methylphenol;4-nitrophenol
CID 68529378
3-amino-4-nitrophenol;ethane
CID 142035460
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
3-(4-methylphenyl)-4-nitropyridine
CID 70804382
4-nitro-3-sulfanylphenol
CID 91873870
(5-hydroxy-2-nitrophenyl)mercury
CID 67545657
2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
CID 144942949

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-nitrophenol?
The IUPAC name of 3-(4-methylphenyl)-4-nitrophenol (CID 45098062) is 3-(4-methylphenyl)-4-nitrophenol.
What is the SMILES notation for 3-(4-methylphenyl)-4-nitrophenol?
The canonical SMILES for 3-(4-methylphenyl)-4-nitrophenol is Cc1ccc(-c2cc(O)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-nitrophenol?
The InChIKey is OPUKBNXEEGQXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)14(16)17/h2-8,15H,1H3.
What are the key properties of 3-(4-methylphenyl)-4-nitrophenol?
3-(4-methylphenyl)-4-nitrophenol has a molecular weight of 229.23 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-nitrophenol is sourced from PubChem (CID 45098062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).