pyridin-4-ylmethylphosphonic acid;hydrate

C6H10NO4P — CID 146680243

IUPACpyridin-4-ylmethylphosphonic acid;hydrate
SMILESO.O=P(O)(O)Cc1ccncc1
InChIInChI=1S/C6H8NO3P.H2O/c8-11(9,10)5-6-1-3-7-4-2-6;/h1-4H,5H2,(H2,8,9,10);1H2
InChIKeyQFHQCRYUJZBSEF-UHFFFAOYSA-N
MW191.12 g/mol
LogP-0.07
Rot. Bonds2

About pyridin-4-ylmethylphosphonic acid;hydrate

pyridin-4-ylmethylphosphonic acid;hydrate (PubChem CID 146680243) has the molecular formula C6H10NO4P and a molecular weight of 191.12 g/mol. Its IUPAC name is pyridin-4-ylmethylphosphonic acid;hydrate.

Molecular Properties

Compound Namepyridin-4-ylmethylphosphonic acid;hydrate
PubChem CID146680243
Molecular FormulaC6H10NO4P
Molecular Weight191.12 g/mol
Exact Mass191.03
IUPAC Namepyridin-4-ylmethylphosphonic acid;hydrate
SMILESO.O=P(O)(O)Cc1ccncc1
InChIInChI=1S/C6H8NO3P.H2O/c8-11(9,10)5-6-1-3-7-4-2-6;/h1-4H,5H2,(H2,8,9,10);1H2
InChIKeyQFHQCRYUJZBSEF-UHFFFAOYSA-N
XLogP-0.07
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.12
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methylphosphonic acid
CID 2773801
sodium hydroxy-(1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphinate
CID 73357608
[4-(methylamino)phenyl]methylphosphonic acid
CID 70930648
(2-carboxyoxy-4-pyridinyl)methylphosphonic acid
CID 70130497
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
CID 18472786
[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid
CID 10247916
CID 174107142
CID 174107142
[phosphono-(pyridin-4-ylamino)methyl]phosphonic acid
CID 13323581
[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid
CID 14295338
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302
4-[[4-(pyridin-4-ylmethyl)phenyl]methyl]pyridine
CID 20646252

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethylphosphonic acid;hydrate?
The IUPAC name of pyridin-4-ylmethylphosphonic acid;hydrate (CID 146680243) is pyridin-4-ylmethylphosphonic acid;hydrate.
What is the SMILES notation for pyridin-4-ylmethylphosphonic acid;hydrate?
The canonical SMILES for pyridin-4-ylmethylphosphonic acid;hydrate is O.O=P(O)(O)Cc1ccncc1.
What is the InChIKey of pyridin-4-ylmethylphosphonic acid;hydrate?
The InChIKey is QFHQCRYUJZBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO3P.H2O/c8-11(9,10)5-6-1-3-7-4-2-6;/h1-4H,5H2,(H2,8,9,10);1H2.
What are the key properties of pyridin-4-ylmethylphosphonic acid;hydrate?
pyridin-4-ylmethylphosphonic acid;hydrate has a molecular weight of 191.12 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethylphosphonic acid;hydrate is sourced from PubChem (CID 146680243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).