3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile

C15H21BN2O4 — CID 171902005

IUPAC3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile
SMILESCC1(C)OB(c2ccc(C(O)C(O)CC#N)nc2)OC1(C)C
InChIInChI=1S/C15H21BN2O4/c1-14(2)15(3,4)22-16(21-14)10-5-6-11(18-9-10)13(20)12(19)7-8-17/h5-6,9,12-13,19-20H,7H2,1-4H3
InChIKeyNORZNCICAOJESH-UHFFFAOYSA-N
MW304.16 g/mol
LogP0.69
Rot. Bonds4

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

3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile (PubChem CID 171902005) has the molecular formula C15H21BN2O4 and a molecular weight of 304.16 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile
PubChem CID171902005
Molecular FormulaC15H21BN2O4
Molecular Weight304.16 g/mol
Exact Mass304.16
IUPAC Name3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile
SMILESCC1(C)OB(c2ccc(C(O)C(O)CC#N)nc2)OC1(C)C
InChIInChI=1S/C15H21BN2O4/c1-14(2)15(3,4)22-16(21-14)10-5-6-11(18-9-10)13(20)12(19)7-8-17/h5-6,9,12-13,19-20H,7H2,1-4H3
InChIKeyNORZNCICAOJESH-UHFFFAOYSA-N
XLogP0.69
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butyl] ethanethioate
CID 171876924
3,4-dihydroxy-4-(5-methyl-2-pyridinyl)butanenitrile
CID 171900457
morpholin-4-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanol
CID 144636722
4-(5-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900675
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-en-1-ol
CID 169454216
2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755191
N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71304524
3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-ol
CID 170985302
2-(3,3-dimethylbutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155645580
CID 166555025
CID 166555025
2-(4-chlorobut-1-ynyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 170468707
4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171875129

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile (CID 171902005) is 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile is CC1(C)OB(c2ccc(C(O)C(O)CC#N)nc2)OC1(C)C.
What is the InChIKey of 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile?
The InChIKey is NORZNCICAOJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O4/c1-14(2)15(3,4)22-16(21-14)10-5-6-11(18-9-10)13(20)12(19)7-8-17/h5-6,9,12-13,19-20H,7H2,1-4H3.
What are the key properties of 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile?
3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile has a molecular weight of 304.16 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]butanenitrile is sourced from PubChem (CID 171902005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).