2-benzyl-4-nitrophenol

C13H11NO3 — CID 7131473

IUPAC2-benzyl-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(Cc2ccccc2)c1
InChIInChI=1S/C13H11NO3/c15-13-7-6-12(14(16)17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChIKeyLPZJACDNYUKILW-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.89
Rot. Bonds3

About 2-benzyl-4-nitrophenol

2-benzyl-4-nitrophenol (PubChem CID 7131473) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-benzyl-4-nitrophenol.

Molecular Properties

Compound Name2-benzyl-4-nitrophenol
PubChem CID7131473
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name2-benzyl-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(Cc2ccccc2)c1
InChIInChI=1S/C13H11NO3/c15-13-7-6-12(14(16)17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChIKeyLPZJACDNYUKILW-UHFFFAOYSA-N
XLogP2.89
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.89
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 2-benzyl-4-nitrophenol?
The IUPAC name of 2-benzyl-4-nitrophenol (CID 7131473) is 2-benzyl-4-nitrophenol.
What is the SMILES notation for 2-benzyl-4-nitrophenol?
The canonical SMILES for 2-benzyl-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-4-nitrophenol?
The InChIKey is LPZJACDNYUKILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-13-7-6-12(14(16)17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2.
What are the key properties of 2-benzyl-4-nitrophenol?
2-benzyl-4-nitrophenol has a molecular weight of 229.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-nitrophenol is sourced from PubChem (CID 7131473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).