3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid

C13H14ClN2O5P — CID 67746761

IUPAC3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid
SMILESNOP(=O)(O)Cc1cc2ccc(Cl)cc2nc1CCC(=O)O
InChIInChI=1S/C13H14ClN2O5P/c14-10-2-1-8-5-9(7-22(19,20)21-15)11(3-4-13(17)18)16-12(8)6-10/h1-2,5-6H,3-4,7,15H2,(H,17,18)(H,19,20)
InChIKeyJAOZTVOVHMGIRL-UHFFFAOYSA-N
MW344.69 g/mol
LogP2.48
Rot. Bonds6

About 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid

3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid (PubChem CID 67746761) has the molecular formula C13H14ClN2O5P and a molecular weight of 344.69 g/mol. Its IUPAC name is 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid
PubChem CID67746761
Molecular FormulaC13H14ClN2O5P
Molecular Weight344.69 g/mol
Exact Mass344.03
IUPAC Name3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid
SMILESNOP(=O)(O)Cc1cc2ccc(Cl)cc2nc1CCC(=O)O
InChIInChI=1S/C13H14ClN2O5P/c14-10-2-1-8-5-9(7-22(19,20)21-15)11(3-4-13(17)18)16-12(8)6-10/h1-2,5-6H,3-4,7,15H2,(H,17,18)(H,19,20)
InChIKeyJAOZTVOVHMGIRL-UHFFFAOYSA-N
XLogP2.48
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.69
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid (CID 67746761) is 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid is NOP(=O)(O)Cc1cc2ccc(Cl)cc2nc1CCC(=O)O.
What is the InChIKey of 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid?
The InChIKey is JAOZTVOVHMGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN2O5P/c14-10-2-1-8-5-9(7-22(19,20)21-15)11(3-4-13(17)18)16-12(8)6-10/h1-2,5-6H,3-4,7,15H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid?
3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid has a molecular weight of 344.69 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[aminooxy(hydroxy)phosphoryl]methyl]-7-chloroquinolin-2-yl]propanoic acid is sourced from PubChem (CID 67746761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).