3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C10H6BIO2 — CID 147759134

IUPAC3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESIB1Oc2cccc3cccc(c23)O1
InChIInChI=1S/C10H6BIO2/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H
InChIKeyHDSGTAYJKCXRTH-UHFFFAOYSA-N
MW295.87 g/mol
LogP3.03
Rot. Bonds

About 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 147759134) has the molecular formula C10H6BIO2 and a molecular weight of 295.87 g/mol. Its IUPAC name is 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID147759134
Molecular FormulaC10H6BIO2
Molecular Weight295.87 g/mol
Exact Mass295.95
IUPAC Name3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESIB1Oc2cccc3cccc(c23)O1
InChIInChI=1S/C10H6BIO2/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H
InChIKeyHDSGTAYJKCXRTH-UHFFFAOYSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.87
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 147759134) is 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is IB1Oc2cccc3cccc(c23)O1.
What is the InChIKey of 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is HDSGTAYJKCXRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BIO2/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H.
What are the key properties of 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 295.87 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,4-dioxa-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 147759134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).