[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid

C9H12NO5P — CID 54125815

IUPAC[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)Nc1cccc(CO)c1
InChIInChI=1S/C9H12NO5P/c11-5-7-2-1-3-8(4-7)10-9(12)6-16(13,14)15/h1-4,11H,5-6H2,(H,10,12)(H2,13,14,15)
InChIKeyNQWLXWOABWEHJM-UHFFFAOYSA-N
MW245.17 g/mol
LogP0.30
Rot. Bonds4

About [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid

[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid (PubChem CID 54125815) has the molecular formula C9H12NO5P and a molecular weight of 245.17 g/mol. Its IUPAC name is [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid
PubChem CID54125815
Molecular FormulaC9H12NO5P
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)Nc1cccc(CO)c1
InChIInChI=1S/C9H12NO5P/c11-5-7-2-1-3-8(4-7)10-9(12)6-16(13,14)15/h1-4,11H,5-6H2,(H,10,12)(H2,13,14,15)
InChIKeyNQWLXWOABWEHJM-UHFFFAOYSA-N
XLogP0.30
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
N-[3-(hydroxymethyl)phenyl]-4-oxopentanamide
CID 62197477
N-[3-(hydroxymethyl)phenyl]but-3-enamide
CID 62678719
N-[3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 60630049
3-(furan-2-yl)-N-[3-(hydroxymethyl)phenyl]propanamide
CID 60630108
4-amino-N-[3-(hydroxymethyl)phenyl]butanamide
CID 43707512
N-[3-(hydroxymethyl)phenyl]-4-methoxybutanamide
CID 78986765
2-bromo-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 82110089
2-[2-(aminomethyl)phenyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 81318026
N-[3-(hydroxymethyl)phenyl]-2-(2-methoxyethylsulfanyl)acetamide
CID 54897792
N-[3-(hydroxymethyl)phenyl]-2-(4-methylphenoxy)acetamide
CID 60629869
3,5-dichloro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629922

Frequently Asked Questions

What is the IUPAC name of [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid (CID 54125815) is [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid is O=C(CP(=O)(O)O)Nc1cccc(CO)c1.
What is the InChIKey of [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid?
The InChIKey is NQWLXWOABWEHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5P/c11-5-7-2-1-3-8(4-7)10-9(12)6-16(13,14)15/h1-4,11H,5-6H2,(H,10,12)(H2,13,14,15).
What are the key properties of [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid?
[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid has a molecular weight of 245.17 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(hydroxymethyl)anilino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 54125815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).