1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol

C13H12N2O4 — CID 43506591

IUPAC1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
SMILESCC(O)c1ccc(Oc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4/c1-9(16)10-4-5-13(12(7-10)15(17)18)19-11-3-2-6-14-8-11/h2-9,16H,1H3
InChIKeyXZSKTPADWVYBJK-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.84
Rot. Bonds4

About 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol

1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol (PubChem CID 43506591) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol.

Molecular Properties

Compound Name1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
PubChem CID43506591
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
SMILESCC(O)c1ccc(Oc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4/c1-9(16)10-4-5-13(12(7-10)15(17)18)19-11-3-2-6-14-8-11/h2-9,16H,1H3
InChIKeyXZSKTPADWVYBJK-UHFFFAOYSA-N
XLogP2.84
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanol
CID 78941748
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
CID 78938640
(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314478
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
(1R)-1-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol?
The IUPAC name of 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol (CID 43506591) is 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol.
What is the SMILES notation for 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol?
The canonical SMILES for 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol is CC(O)c1ccc(Oc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol?
The InChIKey is XZSKTPADWVYBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9(16)10-4-5-13(12(7-10)15(17)18)19-11-3-2-6-14-8-11/h2-9,16H,1H3.
What are the key properties of 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol?
1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol has a molecular weight of 260.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol is sourced from PubChem (CID 43506591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).