3-(2-nitroethyl)phenol

C8H9NO3 — CID 50904892

IUPAC3-(2-nitroethyl)phenol
SMILESO=[N+]([O-])CCc1cccc(O)c1
InChIInChI=1S/C8H9NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2
InChIKeySFGSPICRPMOZBR-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.21
Rot. Bonds3

About 3-(2-nitroethyl)phenol

3-(2-nitroethyl)phenol (PubChem CID 50904892) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(2-nitroethyl)phenol.

Molecular Properties

Compound Name3-(2-nitroethyl)phenol
PubChem CID50904892
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(2-nitroethyl)phenol
SMILESO=[N+]([O-])CCc1cccc(O)c1
InChIInChI=1S/C8H9NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2
InChIKeySFGSPICRPMOZBR-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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Related Compounds

m-Tyramine
CID 11492
3-(2-Aminopropyl)phenol
CID 102551
2-[(E)-2-Nitroethenyl]phenol
CID 5824057
Gepefrine
CID 219105
3-[(E)-2-Nitroethenyl]phenol
CID 6115582
3-(2-Nitroethenyl)phenol
CID 4459025
3-[2-(Dipropylamino) ethyl]phenol
CID 3049326
3-(2-Aminoethyl)phenol hydrochloride
CID 77001
3-(4-Hydroxyphenyl)prop-1,2-diyl dinitrate
CID 44410832
3-[(E)-3-amino-1-fluoroprop-1-en-2-yl]phenol;hydrochloride
CID 45264269
1-Nitro-2-(4-hydroxyphenyl)ethane
CID 3082465
Ammonium, (m-hydroxyphenethyl)trimethyl-, iodide
CID 32521

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroethyl)phenol?
The IUPAC name of 3-(2-nitroethyl)phenol (CID 50904892) is 3-(2-nitroethyl)phenol.
What is the SMILES notation for 3-(2-nitroethyl)phenol?
The canonical SMILES for 3-(2-nitroethyl)phenol is O=[N+]([O-])CCc1cccc(O)c1.
What is the InChIKey of 3-(2-nitroethyl)phenol?
The InChIKey is SFGSPICRPMOZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2.
What are the key properties of 3-(2-nitroethyl)phenol?
3-(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 3-(2-nitroethyl)phenol is sourced from PubChem (CID 50904892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).