[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide

C8H17BrNO3P — CID 56849679

IUPAC[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide
SMILESBr.O=P(O)(O)[C@H]1NC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C8H16NO3P.BrH/c10-13(11,12)8-7-4-2-1-3-6(7)5-9-8;/h6-9H,1-5H2,(H2,10,11,12);1H/t6-,7-,8+;/m0./s1
InChIKeyHUAQOUDOTVHGKD-CGJXVAEWSA-N
MW286.11 g/mol
LogP1.48
Rot. Bonds1

About [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide

[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide (PubChem CID 56849679) has the molecular formula C8H17BrNO3P and a molecular weight of 286.11 g/mol. Its IUPAC name is [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide.

Molecular Properties

Compound Name[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide
PubChem CID56849679
Molecular FormulaC8H17BrNO3P
Molecular Weight286.11 g/mol
Exact Mass285.01
IUPAC Name[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide
SMILESBr.O=P(O)(O)[C@H]1NC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C8H16NO3P.BrH/c10-13(11,12)8-7-4-2-1-3-6(7)5-9-8;/h6-9H,1-5H2,(H2,10,11,12);1H/t6-,7-,8+;/m0./s1
InChIKeyHUAQOUDOTVHGKD-CGJXVAEWSA-N
XLogP1.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 51.48
H-Bond Donors ≤ 53
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 [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide?
The IUPAC name of [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide (CID 56849679) is [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide.
What is the SMILES notation for [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide?
The canonical SMILES for [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide is Br.O=P(O)(O)[C@H]1NC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide?
The InChIKey is HUAQOUDOTVHGKD-CGJXVAEWSA-N. The full InChI is InChI=1S/C8H16NO3P.BrH/c10-13(11,12)8-7-4-2-1-3-6(7)5-9-8;/h6-9H,1-5H2,(H2,10,11,12);1H/t6-,7-,8+;/m0./s1.
What are the key properties of [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide?
[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide has a molecular weight of 286.11 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]phosphonic acid;hydrobromide is sourced from PubChem (CID 56849679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).