4-benzyl-2-nitrophenol

C13H11NO3 — CID 786374

IUPAC4-benzyl-2-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)ccc1O
InChIInChI=1S/C13H11NO3/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChIKeyNDIBMYMEBYRTTJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.89
Rot. Bonds3

About 4-benzyl-2-nitrophenol

4-benzyl-2-nitrophenol (PubChem CID 786374) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-benzyl-2-nitrophenol.

Molecular Properties

Compound Name4-benzyl-2-nitrophenol
PubChem CID786374
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name4-benzyl-2-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)ccc1O
InChIInChI=1S/C13H11NO3/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChIKeyNDIBMYMEBYRTTJ-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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Related Compounds

Dinex
CID 8540
4-Methyl-2-nitrophenol
CID 8391
2,6-Dinitro-p-cresol
CID 11872
1-Nitroso-2-naphthol
CID 8580
2-Amino-4-phenylphenol
CID 14562
6-Nitro-m-cresol
CID 12788
Phenol, 4-(1-methylethyl)-2,6-dinitro-
CID 77730
2-Nitro-4-(trifluoromethyl)phenol
CID 9816
7-Nitro-9H-fluoren-2-ol
CID 23119
3,5-Dinitro(1,1'-biphenyl)-2-ol
CID 12900
1-Nitro-2-naphthol
CID 11075
3-Nitro(1,1'-biphenyl)-4-ol
CID 13447

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-nitrophenol?
The IUPAC name of 4-benzyl-2-nitrophenol (CID 786374) is 4-benzyl-2-nitrophenol.
What is the SMILES notation for 4-benzyl-2-nitrophenol?
The canonical SMILES for 4-benzyl-2-nitrophenol is O=[N+]([O-])c1cc(Cc2ccccc2)ccc1O.
What is the InChIKey of 4-benzyl-2-nitrophenol?
The InChIKey is NDIBMYMEBYRTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2.
What are the key properties of 4-benzyl-2-nitrophenol?
4-benzyl-2-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 4-benzyl-2-nitrophenol is sourced from PubChem (CID 786374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).