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

C13H14N2O4 — CID 15269419

IUPAC1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide
SMILESO=[N+]([O-])c1ccc(C(O)C[n+]2ccccc2)cc1.[OH-]
InChIInChI=1S/C13H13N2O3.H2O/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;1H2/q+1;/p-1
InChIKeyKLLNTABQKROGTF-UHFFFAOYSA-M
MW262.27 g/mol
LogP1.44
Rot. Bonds4

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

1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide (PubChem CID 15269419) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide
PubChem CID15269419
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide
SMILESO=[N+]([O-])c1ccc(C(O)C[n+]2ccccc2)cc1.[OH-]
InChIInChI=1S/C13H13N2O3.H2O/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;1H2/q+1;/p-1
InChIKeyKLLNTABQKROGTF-UHFFFAOYSA-M
XLogP1.44
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.44
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
CID 852058
(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 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide?
The IUPAC name of 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide (CID 15269419) is 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide.
What is the SMILES notation for 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide?
The canonical SMILES for 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide is O=[N+]([O-])c1ccc(C(O)C[n+]2ccccc2)cc1.[OH-].
What is the InChIKey of 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide?
The InChIKey is KLLNTABQKROGTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N2O3.H2O/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;1H2/q+1;/p-1.
What are the key properties of 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide?
1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide has a molecular weight of 262.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide is sourced from PubChem (CID 15269419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).