(2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid

C9H19NO6P2 — CID 88774907

IUPAC(2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid
SMILESO=P(O)(O)CC1C2CCCCC2CN1P(=O)(O)O
InChIInChI=1S/C9H19NO6P2/c11-17(12,13)6-9-8-4-2-1-3-7(8)5-10(9)18(14,15)16/h7-9H,1-6H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyJSJJGGNJKQSWEV-UHFFFAOYSA-N
MW299.20 g/mol
LogP0.75
Rot. Bonds3

About (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid

(2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid (PubChem CID 88774907) has the molecular formula C9H19NO6P2 and a molecular weight of 299.20 g/mol. Its IUPAC name is (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid.

Molecular Properties

Compound Name(2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid
PubChem CID88774907
Molecular FormulaC9H19NO6P2
Molecular Weight299.20 g/mol
Exact Mass299.07
IUPAC Name(2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid
SMILESO=P(O)(O)CC1C2CCCCC2CN1P(=O)(O)O
InChIInChI=1S/C9H19NO6P2/c11-17(12,13)6-9-8-4-2-1-3-7(8)5-10(9)18(14,15)16/h7-9H,1-6H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyJSJJGGNJKQSWEV-UHFFFAOYSA-N
XLogP0.75
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid?
The IUPAC name of (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid (CID 88774907) is (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid.
What is the SMILES notation for (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid?
The canonical SMILES for (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid is O=P(O)(O)CC1C2CCCCC2CN1P(=O)(O)O.
What is the InChIKey of (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid?
The InChIKey is JSJJGGNJKQSWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO6P2/c11-17(12,13)6-9-8-4-2-1-3-7(8)5-10(9)18(14,15)16/h7-9H,1-6H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid?
(2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid has a molecular weight of 299.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phosphono-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)methylphosphonic acid is sourced from PubChem (CID 88774907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).