2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile

C14H17BN6O2 — CID 70908383

IUPAC2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile
SMILESCC1(C)OB(c2ccc(-c3nnn(CC#N)n3)nc2)OC1(C)C
InChIInChI=1S/C14H17BN6O2/c1-13(2)14(3,4)23-15(22-13)10-5-6-11(17-9-10)12-18-20-21(19-12)8-7-16/h5-6,9H,8H2,1-4H3
InChIKeyYTQYXTPOYPIDEK-UHFFFAOYSA-N
MW312.14 g/mol
LogP0.56
Rot. Bonds3

About 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile

2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile (PubChem CID 70908383) has the molecular formula C14H17BN6O2 and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile
PubChem CID70908383
Molecular FormulaC14H17BN6O2
Molecular Weight312.14 g/mol
Exact Mass312.15
IUPAC Name2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile
SMILESCC1(C)OB(c2ccc(-c3nnn(CC#N)n3)nc2)OC1(C)C
InChIInChI=1S/C14H17BN6O2/c1-13(2)14(3,4)23-15(22-13)10-5-6-11(17-9-10)12-18-20-21(19-12)8-7-16/h5-6,9H,8H2,1-4H3
InChIKeyYTQYXTPOYPIDEK-UHFFFAOYSA-N
XLogP0.56
TPSA98.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile (CID 70908383) is 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile is CC1(C)OB(c2ccc(-c3nnn(CC#N)n3)nc2)OC1(C)C.
What is the InChIKey of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile?
The InChIKey is YTQYXTPOYPIDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN6O2/c1-13(2)14(3,4)23-15(22-13)10-5-6-11(17-9-10)12-18-20-21(19-12)8-7-16/h5-6,9H,8H2,1-4H3.
What are the key properties of 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile?
2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile has a molecular weight of 312.14 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrazol-2-yl]acetonitrile is sourced from PubChem (CID 70908383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).