[2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid

C10H14NO5P — CID 126482437

IUPAC[2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid
SMILESCC(=O)Nc1ccc(CO)cc1CP(=O)(O)O
InChIInChI=1S/C10H14NO5P/c1-7(13)11-10-3-2-8(5-12)4-9(10)6-17(14,15)16/h2-4,12H,5-6H2,1H3,(H,11,13)(H2,14,15,16)
InChIKeyJCHXJFTVZPSNDW-UHFFFAOYSA-N
MW259.20 g/mol
LogP0.81
Rot. Bonds4

About [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid

[2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid (PubChem CID 126482437) has the molecular formula C10H14NO5P and a molecular weight of 259.20 g/mol. Its IUPAC name is [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid
PubChem CID126482437
Molecular FormulaC10H14NO5P
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name[2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid
SMILESCC(=O)Nc1ccc(CO)cc1CP(=O)(O)O
InChIInChI=1S/C10H14NO5P/c1-7(13)11-10-3-2-8(5-12)4-9(10)6-17(14,15)16/h2-4,12H,5-6H2,1H3,(H,11,13)(H2,14,15,16)
InChIKeyJCHXJFTVZPSNDW-UHFFFAOYSA-N
XLogP0.81
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 50.81
H-Bond Donors ≤ 54
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 [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid?
The IUPAC name of [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid (CID 126482437) is [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid is CC(=O)Nc1ccc(CO)cc1CP(=O)(O)O.
What is the InChIKey of [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid?
The InChIKey is JCHXJFTVZPSNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5P/c1-7(13)11-10-3-2-8(5-12)4-9(10)6-17(14,15)16/h2-4,12H,5-6H2,1H3,(H,11,13)(H2,14,15,16).
What are the key properties of [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid?
[2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid has a molecular weight of 259.20 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-5-(hydroxymethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 126482437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).