5-(1-phenylborinan-2-yl)-2H-tetrazole

C12H15BN4 — CID 90845284

IUPAC5-(1-phenylborinan-2-yl)-2H-tetrazole
SMILESc1ccc(B2CCCCC2c2nn[nH]n2)cc1
InChIInChI=1S/C12H15BN4/c1-2-6-10(7-3-1)13-9-5-4-8-11(13)12-14-16-17-15-12/h1-3,6-7,11H,4-5,8-9H2,(H,14,15,16,17)
InChIKeyIETCEJBZRKMREW-UHFFFAOYSA-N
MW226.09 g/mol
LogP1.41
Rot. Bonds2

About 5-(1-phenylborinan-2-yl)-2H-tetrazole

5-(1-phenylborinan-2-yl)-2H-tetrazole (PubChem CID 90845284) has the molecular formula C12H15BN4 and a molecular weight of 226.09 g/mol. Its IUPAC name is 5-(1-phenylborinan-2-yl)-2H-tetrazole.

Molecular Properties

Compound Name5-(1-phenylborinan-2-yl)-2H-tetrazole
PubChem CID90845284
Molecular FormulaC12H15BN4
Molecular Weight226.09 g/mol
Exact Mass226.14
IUPAC Name5-(1-phenylborinan-2-yl)-2H-tetrazole
SMILESc1ccc(B2CCCCC2c2nn[nH]n2)cc1
InChIInChI=1S/C12H15BN4/c1-2-6-10(7-3-1)13-9-5-4-8-11(13)12-14-16-17-15-12/h1-3,6-7,11H,4-5,8-9H2,(H,14,15,16,17)
InChIKeyIETCEJBZRKMREW-UHFFFAOYSA-N
XLogP1.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(1-phenylborinan-2-yl)-2H-tetrazole?
The IUPAC name of 5-(1-phenylborinan-2-yl)-2H-tetrazole (CID 90845284) is 5-(1-phenylborinan-2-yl)-2H-tetrazole.
What is the SMILES notation for 5-(1-phenylborinan-2-yl)-2H-tetrazole?
The canonical SMILES for 5-(1-phenylborinan-2-yl)-2H-tetrazole is c1ccc(B2CCCCC2c2nn[nH]n2)cc1.
What is the InChIKey of 5-(1-phenylborinan-2-yl)-2H-tetrazole?
The InChIKey is IETCEJBZRKMREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN4/c1-2-6-10(7-3-1)13-9-5-4-8-11(13)12-14-16-17-15-12/h1-3,6-7,11H,4-5,8-9H2,(H,14,15,16,17).
What are the key properties of 5-(1-phenylborinan-2-yl)-2H-tetrazole?
5-(1-phenylborinan-2-yl)-2H-tetrazole has a molecular weight of 226.09 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylborinan-2-yl)-2H-tetrazole is sourced from PubChem (CID 90845284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).