4-(1-hydroxy-2-nitroethyl)phenol

C8H9NO4 — CID 75971594

IUPAC4-(1-hydroxy-2-nitroethyl)phenol
SMILESO=[N+]([O-])CC(O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2
InChIKeyJYALTPCWGZTOIG-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.70
Rot. Bonds3

About 4-(1-hydroxy-2-nitroethyl)phenol

4-(1-hydroxy-2-nitroethyl)phenol (PubChem CID 75971594) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-(1-hydroxy-2-nitroethyl)phenol.

Molecular Properties

Compound Name4-(1-hydroxy-2-nitroethyl)phenol
PubChem CID75971594
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-(1-hydroxy-2-nitroethyl)phenol
SMILESO=[N+]([O-])CC(O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2
InChIKeyJYALTPCWGZTOIG-UHFFFAOYSA-N
XLogP0.70
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(1-hydroxy-2-nitroethyl)phenol?
The IUPAC name of 4-(1-hydroxy-2-nitroethyl)phenol (CID 75971594) is 4-(1-hydroxy-2-nitroethyl)phenol.
What is the SMILES notation for 4-(1-hydroxy-2-nitroethyl)phenol?
The canonical SMILES for 4-(1-hydroxy-2-nitroethyl)phenol is O=[N+]([O-])CC(O)c1ccc(O)cc1.
What is the InChIKey of 4-(1-hydroxy-2-nitroethyl)phenol?
The InChIKey is JYALTPCWGZTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2.
What are the key properties of 4-(1-hydroxy-2-nitroethyl)phenol?
4-(1-hydroxy-2-nitroethyl)phenol has a molecular weight of 183.16 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-nitroethyl)phenol is sourced from PubChem (CID 75971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).