(3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid

C13H12NO4P — CID 3079434

IUPAC(3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
SMILESO=P(O)(O)C1CC(c2cccc3ccccc23)=NO1
InChIInChI=1S/C13H12NO4P/c15-19(16,17)13-8-12(14-18-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2,(H2,15,16,17)
InChIKeyGKZLCOMMWSYYFC-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.47
Rot. Bonds2

About (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid

(3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid (PubChem CID 3079434) has the molecular formula C13H12NO4P and a molecular weight of 277.22 g/mol. Its IUPAC name is (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid.

Molecular Properties

Compound Name(3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
PubChem CID3079434
Molecular FormulaC13H12NO4P
Molecular Weight277.22 g/mol
Exact Mass277.05
IUPAC Name(3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid
SMILESO=P(O)(O)C1CC(c2cccc3ccccc23)=NO1
InChIInChI=1S/C13H12NO4P/c15-19(16,17)13-8-12(14-18-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2,(H2,15,16,17)
InChIKeyGKZLCOMMWSYYFC-UHFFFAOYSA-N
XLogP2.47
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.47
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-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The IUPAC name of (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid (CID 3079434) is (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid.
What is the SMILES notation for (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The canonical SMILES for (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid is O=P(O)(O)C1CC(c2cccc3ccccc23)=NO1.
What is the InChIKey of (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
The InChIKey is GKZLCOMMWSYYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO4P/c15-19(16,17)13-8-12(14-18-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2,(H2,15,16,17).
What are the key properties of (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid?
(3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid has a molecular weight of 277.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-naphthalen-1-yl-4,5-dihydro-1,2-oxazol-5-yl)phosphonic acid is sourced from PubChem (CID 3079434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).