[3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid

C14H18NO5P — CID 24815019

IUPAC[3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid
SMILESCC1=CCON(CCC(c2ccccc2)P(=O)(O)O)C1=O
InChIInChI=1S/C14H18NO5P/c1-11-8-10-20-15(14(11)16)9-7-13(21(17,18)19)12-5-3-2-4-6-12/h2-6,8,13H,7,9-10H2,1H3,(H2,17,18,19)
InChIKeyZCHKXKHFBCSELI-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.02
Rot. Bonds5

About [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid

[3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid (PubChem CID 24815019) has the molecular formula C14H18NO5P and a molecular weight of 311.27 g/mol. Its IUPAC name is [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid
PubChem CID24815019
Molecular FormulaC14H18NO5P
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Name[3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid
SMILESCC1=CCON(CCC(c2ccccc2)P(=O)(O)O)C1=O
InChIInChI=1S/C14H18NO5P/c1-11-8-10-20-15(14(11)16)9-7-13(21(17,18)19)12-5-3-2-4-6-12/h2-6,8,13H,7,9-10H2,1H3,(H2,17,18,19)
InChIKeyZCHKXKHFBCSELI-UHFFFAOYSA-N
XLogP2.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.02
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 [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid?
The IUPAC name of [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid (CID 24815019) is [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid.
What is the SMILES notation for [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid?
The canonical SMILES for [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid is CC1=CCON(CCC(c2ccccc2)P(=O)(O)O)C1=O.
What is the InChIKey of [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid?
The InChIKey is ZCHKXKHFBCSELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO5P/c1-11-8-10-20-15(14(11)16)9-7-13(21(17,18)19)12-5-3-2-4-6-12/h2-6,8,13H,7,9-10H2,1H3,(H2,17,18,19).
What are the key properties of [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid?
[3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid has a molecular weight of 311.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-3-oxo-6H-oxazin-2-yl)-1-phenylpropyl]phosphonic acid is sourced from PubChem (CID 24815019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).