2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium

C7H15BNO2Re- — CID 154009224

IUPAC2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium
SMILESCC(C)B1OCC[N-]CCO1.[Re]
InChIInChI=1S/C7H15BNO2.Re/c1-7(2)8-10-5-3-9-4-6-11-8;/h7H,3-6H2,1-2H3;/q-1;
InChIKeyPKKCWXDDWBHBEC-UHFFFAOYSA-N
MW342.22 g/mol
LogP1.30
Rot. Bonds1

About 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium

2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium (PubChem CID 154009224) has the molecular formula C7H15BNO2Re- and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium.

Molecular Properties

Compound Name2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium
PubChem CID154009224
Molecular FormulaC7H15BNO2Re-
Molecular Weight342.22 g/mol
Exact Mass343.08
IUPAC Name2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium
SMILESCC(C)B1OCC[N-]CCO1.[Re]
InChIInChI=1S/C7H15BNO2.Re/c1-7(2)8-10-5-3-9-4-6-11-8;/h7H,3-6H2,1-2H3;/q-1;
InChIKeyPKKCWXDDWBHBEC-UHFFFAOYSA-N
XLogP1.30
TPSA32.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium?
The IUPAC name of 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium (CID 154009224) is 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium.
What is the SMILES notation for 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium?
The canonical SMILES for 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium is CC(C)B1OCC[N-]CCO1.[Re].
What is the InChIKey of 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium?
The InChIKey is PKKCWXDDWBHBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BNO2.Re/c1-7(2)8-10-5-3-9-4-6-11-8;/h7H,3-6H2,1-2H3;/q-1;.
What are the key properties of 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium?
2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium has a molecular weight of 342.22 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3-dioxa-6-azanida-2-boracyclooctane;rhenium is sourced from PubChem (CID 154009224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).