3-methyl-4-nitro-5-phenylphenol

C13H11NO3 — CID 45098061

IUPAC3-methyl-4-nitro-5-phenylphenol
SMILESCc1cc(O)cc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3/c1-9-7-11(15)8-12(13(9)14(16)17)10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeySIIZYHMFKZAAMQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP3.28
Rot. Bonds2

About 3-methyl-4-nitro-5-phenylphenol

3-methyl-4-nitro-5-phenylphenol (PubChem CID 45098061) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-methyl-4-nitro-5-phenylphenol.

Molecular Properties

Compound Name3-methyl-4-nitro-5-phenylphenol
PubChem CID45098061
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name3-methyl-4-nitro-5-phenylphenol
SMILESCc1cc(O)cc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3/c1-9-7-11(15)8-12(13(9)14(16)17)10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeySIIZYHMFKZAAMQ-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 ≤ 500229.24
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-5-phenylphenol?
The IUPAC name of 3-methyl-4-nitro-5-phenylphenol (CID 45098061) is 3-methyl-4-nitro-5-phenylphenol.
What is the SMILES notation for 3-methyl-4-nitro-5-phenylphenol?
The canonical SMILES for 3-methyl-4-nitro-5-phenylphenol is Cc1cc(O)cc(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-phenylphenol?
The InChIKey is SIIZYHMFKZAAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-9-7-11(15)8-12(13(9)14(16)17)10-5-3-2-4-6-10/h2-8,15H,1H3.
What are the key properties of 3-methyl-4-nitro-5-phenylphenol?
3-methyl-4-nitro-5-phenylphenol has a molecular weight of 229.24 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-methyl-4-nitro-5-phenylphenol is sourced from PubChem (CID 45098061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).