(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol

C13H13N2O3+ — CID 852058

IUPAC(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)C[n+]2ccccc2)cc1
InChIInChI=1S/C13H13N2O3/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18/h1-9,13,16H,10H2/q+1/t13-/m1/s1
InChIKeyQCVZBNIGROPKTI-CYBMUJFWSA-N
MW245.26 g/mol
LogP1.62
Rot. Bonds4

About (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol

(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol (PubChem CID 852058) has the molecular formula C13H13N2O3+ and a molecular weight of 245.26 g/mol. Its IUPAC name is (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol.

Molecular Properties

Compound Name(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
PubChem CID852058
Molecular FormulaC13H13N2O3+
Molecular Weight245.26 g/mol
Exact Mass245.09
IUPAC Name(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)C[n+]2ccccc2)cc1
InChIInChI=1S/C13H13N2O3/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18/h1-9,13,16H,10H2/q+1/t13-/m1/s1
InChIKeyQCVZBNIGROPKTI-CYBMUJFWSA-N
XLogP1.62
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.62
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide
CID 15269419
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
bis(4-nitrophenyl)methanol
CID 12768612
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol?
The IUPAC name of (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol (CID 852058) is (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol.
What is the SMILES notation for (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol?
The canonical SMILES for (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol is O=[N+]([O-])c1ccc([C@H](O)C[n+]2ccccc2)cc1.
What is the InChIKey of (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol?
The InChIKey is QCVZBNIGROPKTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13N2O3/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18/h1-9,13,16H,10H2/q+1/t13-/m1/s1.
What are the key properties of (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol?
(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol has a molecular weight of 245.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol is sourced from PubChem (CID 852058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).