(2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol

C13H11NO4P+ — CID 146033536

IUPAC(2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol
SMILESCOc1cccc([C@@H]2Oc3cccc(O)c3[P+]2=O)n1
InChIInChI=1S/C13H10NO4P/c1-17-11-7-2-4-8(14-11)13-18-10-6-3-5-9(15)12(10)19(13)16/h2-7,13H,1H3/p+1/t13-/m1/s1
InChIKeyFOAAMZVAMUTBPZ-CYBMUJFWSA-O
MW276.21 g/mol
LogP2.34
Rot. Bonds2

About (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol

(2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol (PubChem CID 146033536) has the molecular formula C13H11NO4P+ and a molecular weight of 276.21 g/mol. Its IUPAC name is (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol.

Molecular Properties

Compound Name(2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol
PubChem CID146033536
Molecular FormulaC13H11NO4P+
Molecular Weight276.21 g/mol
Exact Mass276.04
IUPAC Name(2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol
SMILESCOc1cccc([C@@H]2Oc3cccc(O)c3[P+]2=O)n1
InChIInChI=1S/C13H10NO4P/c1-17-11-7-2-4-8(14-11)13-18-10-6-3-5-9(15)12(10)19(13)16/h2-7,13H,1H3/p+1/t13-/m1/s1
InChIKeyFOAAMZVAMUTBPZ-CYBMUJFWSA-O
XLogP2.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol?
The IUPAC name of (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol (CID 146033536) is (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol.
What is the SMILES notation for (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol?
The canonical SMILES for (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol is COc1cccc([C@@H]2Oc3cccc(O)c3[P+]2=O)n1.
What is the InChIKey of (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol?
The InChIKey is FOAAMZVAMUTBPZ-CYBMUJFWSA-O. The full InChI is InChI=1S/C13H10NO4P/c1-17-11-7-2-4-8(14-11)13-18-10-6-3-5-9(15)12(10)19(13)16/h2-7,13H,1H3/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol?
(2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol has a molecular weight of 276.21 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-methoxy-2-pyridinyl)-3-oxo-2H-1,3-benzoxaphosphol-3-ium-4-ol is sourced from PubChem (CID 146033536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).