2-(4-nitrophenyl)ethanol

C8H9NO3 — CID 7494

IUPAC2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(CCO)cc1
InChIInChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
InChIKeyIKMXRUOZUUKSON-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.13
Rot. Bonds3

About 2-(4-nitrophenyl)ethanol

2-(4-nitrophenyl)ethanol (PubChem CID 7494) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethanol
PubChem CID7494
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(CCO)cc1
InChIInChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
InChIKeyIKMXRUOZUUKSON-UHFFFAOYSA-N
XLogP1.13
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.13
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-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(4-nitrophenyl)ethanol (CID 7494) is 2-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(CCO)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethanol?
The InChIKey is IKMXRUOZUUKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2.
What are the key properties of 2-(4-nitrophenyl)ethanol?
2-(4-nitrophenyl)ethanol has a molecular weight of 167.16 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethanol is sourced from PubChem (CID 7494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).