1-(4-nitrophenyl)ethanol

C8H9NO3 — CID 592376

IUPAC1-(4-nitrophenyl)ethanol
SMILESCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3
InChIKeyCRJFHXYELTYDSG-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.65
Rot. Bonds2

About 1-(4-nitrophenyl)ethanol

1-(4-nitrophenyl)ethanol (PubChem CID 592376) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(4-nitrophenyl)ethanol
PubChem CID592376
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name1-(4-nitrophenyl)ethanol
SMILESCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3
InChIKeyCRJFHXYELTYDSG-UHFFFAOYSA-N
XLogP1.65
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.65
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 1-(4-nitrophenyl)ethanol?
The IUPAC name of 1-(4-nitrophenyl)ethanol (CID 592376) is 1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 1-(4-nitrophenyl)ethanol?
The canonical SMILES for 1-(4-nitrophenyl)ethanol is CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)ethanol?
The InChIKey is CRJFHXYELTYDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3.
What are the key properties of 1-(4-nitrophenyl)ethanol?
1-(4-nitrophenyl)ethanol has a molecular weight of 167.16 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 592376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).