(3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid

C4H9NO7P2 — CID 19756907

IUPAC(3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid
SMILESCC1=NOC(P(=O)(O)O)(P(=O)(O)O)C1
InChIInChI=1S/C4H9NO7P2/c1-3-2-4(12-5-3,13(6,7)8)14(9,10)11/h2H2,1H3,(H2,6,7,8)(H2,9,10,11)
InChIKeyMNDJZLMNWJYBMM-UHFFFAOYSA-N
MW245.06 g/mol
LogP-0.21
Rot. Bonds2

About (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid

(3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid (PubChem CID 19756907) has the molecular formula C4H9NO7P2 and a molecular weight of 245.06 g/mol. Its IUPAC name is (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid.

Molecular Properties

Compound Name(3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid
PubChem CID19756907
Molecular FormulaC4H9NO7P2
Molecular Weight245.06 g/mol
Exact Mass244.99
IUPAC Name(3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid
SMILESCC1=NOC(P(=O)(O)O)(P(=O)(O)O)C1
InChIInChI=1S/C4H9NO7P2/c1-3-2-4(12-5-3,13(6,7)8)14(9,10)11/h2H2,1H3,(H2,6,7,8)(H2,9,10,11)
InChIKeyMNDJZLMNWJYBMM-UHFFFAOYSA-N
XLogP-0.21
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid?
The IUPAC name of (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid (CID 19756907) is (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid.
What is the SMILES notation for (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid?
The canonical SMILES for (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid is CC1=NOC(P(=O)(O)O)(P(=O)(O)O)C1.
What is the InChIKey of (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid?
The InChIKey is MNDJZLMNWJYBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO7P2/c1-3-2-4(12-5-3,13(6,7)8)14(9,10)11/h2H2,1H3,(H2,6,7,8)(H2,9,10,11).
What are the key properties of (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid?
(3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid has a molecular weight of 245.06 g/mol, XLogP of -0.21, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-phosphono-4H-1,2-oxazol-5-yl)phosphonic acid is sourced from PubChem (CID 19756907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).