[5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid

C13H14NO4P — CID 53363265

IUPAC[5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid
SMILESCOc1cccc(-c2ccc(CP(=O)(O)O)nc2)c1
InChIInChI=1S/C13H14NO4P/c1-18-13-4-2-3-10(7-13)11-5-6-12(14-8-11)9-19(15,16)17/h2-8H,9H2,1H3,(H2,15,16,17)
InChIKeyVACTWWCCCMGIBH-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.43
Rot. Bonds4

About [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid

[5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid (PubChem CID 53363265) has the molecular formula C13H14NO4P and a molecular weight of 279.23 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid
PubChem CID53363265
Molecular FormulaC13H14NO4P
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name[5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid
SMILESCOc1cccc(-c2ccc(CP(=O)(O)O)nc2)c1
InChIInChI=1S/C13H14NO4P/c1-18-13-4-2-3-10(7-13)11-5-6-12(14-8-11)9-19(15,16)17/h2-8H,9H2,1H3,(H2,15,16,17)
InChIKeyVACTWWCCCMGIBH-UHFFFAOYSA-N
XLogP2.43
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid?
The IUPAC name of [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid (CID 53363265) is [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid.
What is the SMILES notation for [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid?
The canonical SMILES for [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid is COc1cccc(-c2ccc(CP(=O)(O)O)nc2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid?
The InChIKey is VACTWWCCCMGIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO4P/c1-18-13-4-2-3-10(7-13)11-5-6-12(14-8-11)9-19(15,16)17/h2-8H,9H2,1H3,(H2,15,16,17).
What are the key properties of [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid?
[5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid has a molecular weight of 279.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-2-pyridinyl]methylphosphonic acid is sourced from PubChem (CID 53363265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).