4-(2-nitroethyl)phenol

C8H9NO3 — CID 3082465

IUPAC4-(2-nitroethyl)phenol
SMILESO=[N+]([O-])CCc1ccc(O)cc1
InChIInChI=1S/C8H9NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,10H,5-6H2
InChIKeyVUBNQBXWQVHBLU-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.21
Rot. Bonds3

About 4-(2-nitroethyl)phenol

4-(2-nitroethyl)phenol (PubChem CID 3082465) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-(2-nitroethyl)phenol.

Molecular Properties

Compound Name4-(2-nitroethyl)phenol
PubChem CID3082465
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-(2-nitroethyl)phenol
SMILESO=[N+]([O-])CCc1ccc(O)cc1
InChIInChI=1S/C8H9NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,10H,5-6H2
InChIKeyVUBNQBXWQVHBLU-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
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 4-(2-nitroethyl)phenol?
The IUPAC name of 4-(2-nitroethyl)phenol (CID 3082465) is 4-(2-nitroethyl)phenol.
What is the SMILES notation for 4-(2-nitroethyl)phenol?
The canonical SMILES for 4-(2-nitroethyl)phenol is O=[N+]([O-])CCc1ccc(O)cc1.
What is the InChIKey of 4-(2-nitroethyl)phenol?
The InChIKey is VUBNQBXWQVHBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,10H,5-6H2.
What are the key properties of 4-(2-nitroethyl)phenol?
4-(2-nitroethyl)phenol has a molecular weight of 167.16 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitroethyl)phenol is sourced from PubChem (CID 3082465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).