[9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate

C9H11ClO7P2 — CID 150524215

IUPAC[9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OP1(=O)Oc2cccc(c2CCCCl)O1
InChIInChI=1S/C9H11ClO7P2/c10-6-2-3-7-8-4-1-5-9(7)16-19(14,15-8)17-18(11,12)13/h1,4-5H,2-3,6H2,(H2,11,12,13)
InChIKeyICLVNNBQPFIHCY-UHFFFAOYSA-N
MW328.58 g/mol
LogP2.85
Rot. Bonds5

About [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate

[9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate (PubChem CID 150524215) has the molecular formula C9H11ClO7P2 and a molecular weight of 328.58 g/mol. Its IUPAC name is [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate
PubChem CID150524215
Molecular FormulaC9H11ClO7P2
Molecular Weight328.58 g/mol
Exact Mass327.97
IUPAC Name[9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OP1(=O)Oc2cccc(c2CCCCl)O1
InChIInChI=1S/C9H11ClO7P2/c10-6-2-3-7-8-4-1-5-9(7)16-19(14,15-8)17-18(11,12)13/h1,4-5H,2-3,6H2,(H2,11,12,13)
InChIKeyICLVNNBQPFIHCY-UHFFFAOYSA-N
XLogP2.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.58
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate?
The IUPAC name of [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate (CID 150524215) is [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate.
What is the SMILES notation for [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate?
The canonical SMILES for [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate is O=P(O)(O)OP1(=O)Oc2cccc(c2CCCCl)O1.
What is the InChIKey of [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate?
The InChIKey is ICLVNNBQPFIHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO7P2/c10-6-2-3-7-8-4-1-5-9(7)16-19(14,15-8)17-18(11,12)13/h1,4-5H,2-3,6H2,(H2,11,12,13).
What are the key properties of [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate?
[9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate has a molecular weight of 328.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3-chloropropyl)-3-oxo-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nona-1(9),5,7-trien-3-yl] dihydrogen phosphate is sourced from PubChem (CID 150524215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).