(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol

C13H12N2O3 — CID 139167628

IUPAC(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol
SMILESO=[N+]([O-])C[C@@](O)(c1ccccc1)c1ccccn1
InChIInChI=1S/C13H12N2O3/c16-13(10-15(17)18,11-6-2-1-3-7-11)12-8-4-5-9-14-12/h1-9,16H,10H2/t13-/m1/s1
InChIKeyYXQHUKMNCCXXBU-CYBMUJFWSA-N
MW244.25 g/mol
LogP1.59
Rot. Bonds4

About (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol

(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol (PubChem CID 139167628) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol.

Molecular Properties

Compound Name(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol
PubChem CID139167628
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol
SMILESO=[N+]([O-])C[C@@](O)(c1ccccc1)c1ccccn1
InChIInChI=1S/C13H12N2O3/c16-13(10-15(17)18,11-6-2-1-3-7-11)12-8-4-5-9-14-12/h1-9,16H,10H2/t13-/m1/s1
InChIKeyYXQHUKMNCCXXBU-CYBMUJFWSA-N
XLogP1.59
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
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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Related Compounds

(1S)-1-phenyl-1-pyridin-2-ylpropan-1-ol
CID 12522815
bis(dipyridin-2-ylmethanediol);nickel(2+);dinitrate
CID 139076627
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
ethyl (3S)-3-hydroxy-3-phenyl-3-pyridin-2-ylpropanoate
CID 124644619
1-chloro-2-nitro-1-phenylethanol
CID 174781178
3-(4-chlorophenyl)-3-hydroxy-3-pyridin-2-ylpropanoate
CID 23062220
(1S)-2,2,2-trifluoro-1-phenyl-1-pyridin-2-ylethanol
CID 7018024
1-hydroxy-1-phenyl-1-pyridin-2-ylpropan-2-one
CID 142148920
dicopper;bis((R)-hydroxy-phenyl-pyridin-2-ylmethanolate);bis(phenyl(pyridin-2-yl)methanone);dinitrate;trihydrate
CID 139202979
1-pyridin-2-ylpropane-1,1-diol
CID 18373059
1,1,2-trinitroethylbenzene
CID 18981522
4-(2,6-dimethylpiperidin-1-yl)-1-phenyl-1-pyridin-2-ylbutan-1-ol
CID 4853

Frequently Asked Questions

What is the IUPAC name of (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol?
The IUPAC name of (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol (CID 139167628) is (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol.
What is the SMILES notation for (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol?
The canonical SMILES for (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol is O=[N+]([O-])C[C@@](O)(c1ccccc1)c1ccccn1.
What is the InChIKey of (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol?
The InChIKey is YXQHUKMNCCXXBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13(10-15(17)18,11-6-2-1-3-7-11)12-8-4-5-9-14-12/h1-9,16H,10H2/t13-/m1/s1.
What are the key properties of (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol?
(1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol has a molecular weight of 244.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-nitro-1-phenyl-1-pyridin-2-ylethanol is sourced from PubChem (CID 139167628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).