2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride

C9H13ClNO6P — CID 19084782

IUPAC2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
SMILESC[n+]1cccc(CC(O)(C(=O)O)P(=O)(O)O)c1.[Cl-]
InChIInChI=1S/C9H12NO6P.ClH/c1-10-4-2-3-7(6-10)5-9(13,8(11)12)17(14,15)16;/h2-4,6,13H,5H2,1H3,(H2-,11,12,14,15,16);1H
InChIKeyXUOMWMWEXSQYFN-UHFFFAOYSA-N
MW297.63 g/mol
LogP-3.99
Rot. Bonds4

About 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride

2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride (PubChem CID 19084782) has the molecular formula C9H13ClNO6P and a molecular weight of 297.63 g/mol. Its IUPAC name is 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride.

Molecular Properties

Compound Name2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
PubChem CID19084782
Molecular FormulaC9H13ClNO6P
Molecular Weight297.63 g/mol
Exact Mass297.02
IUPAC Name2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
SMILESC[n+]1cccc(CC(O)(C(=O)O)P(=O)(O)O)c1.[Cl-]
InChIInChI=1S/C9H12NO6P.ClH/c1-10-4-2-3-7(6-10)5-9(13,8(11)12)17(14,15)16;/h2-4,6,13H,5H2,1H3,(H2-,11,12,14,15,16);1H
InChIKeyXUOMWMWEXSQYFN-UHFFFAOYSA-N
XLogP-3.99
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.63
LogP ≤ 5-3.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
CID 19084745
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
CID 67819183
3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid
CID 167541661
2-hydroxy-2-phosphono-3-pyridin-2-ylpropanoic acid
CID 19084753
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
4-(1-methylpyridin-1-ium-3-yl)butan-2-one
CID 59745061
2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid
CID 19077338
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 5289207
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
CID 6331790
CID 6331790

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride?
The IUPAC name of 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride (CID 19084782) is 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride.
What is the SMILES notation for 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride?
The canonical SMILES for 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride is C[n+]1cccc(CC(O)(C(=O)O)P(=O)(O)O)c1.[Cl-].
What is the InChIKey of 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride?
The InChIKey is XUOMWMWEXSQYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO6P.ClH/c1-10-4-2-3-7(6-10)5-9(13,8(11)12)17(14,15)16;/h2-4,6,13H,5H2,1H3,(H2-,11,12,14,15,16);1H.
What are the key properties of 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride?
2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride has a molecular weight of 297.63 g/mol, XLogP of -3.99, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride is sourced from PubChem (CID 19084782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).