1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate

C9H12NO4P — CID 5287550

IUPAC1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc2c1NCCC2
InChIInChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
InChIKeyNSJSAHCLJYVEDM-UHFFFAOYSA-N
MW229.17 g/mol
LogP1.52
Rot. Bonds2

About 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate

1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate (PubChem CID 5287550) has the molecular formula C9H12NO4P and a molecular weight of 229.17 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
PubChem CID5287550
Molecular FormulaC9H12NO4P
Molecular Weight229.17 g/mol
Exact Mass229.05
IUPAC Name1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc2c1NCCC2
InChIInChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
InChIKeyNSJSAHCLJYVEDM-UHFFFAOYSA-N
XLogP1.52
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 51.52
H-Bond Donors ≤ 53
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 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate?
The IUPAC name of 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate (CID 5287550) is 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate.
What is the SMILES notation for 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate?
The canonical SMILES for 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate is O=P(O)(O)Oc1cccc2c1NCCC2.
What is the InChIKey of 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate?
The InChIKey is NSJSAHCLJYVEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13).
What are the key properties of 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate?
1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate has a molecular weight of 229.17 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate is sourced from PubChem (CID 5287550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).