6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile

C15H20BN3O2 — CID 170805997

IUPAC6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile
SMILESCC1(C)OB(C(=Cc2ccc(C#N)cn2)CN)OC1(C)C
InChIInChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)12(9-18)7-13-6-5-11(8-17)10-19-13/h5-7,10H,9,18H2,1-4H3
InChIKeyWDXAXVKHYNEUJC-UHFFFAOYSA-N
MW285.16 g/mol
LogP1.93
Rot. Bonds3

About 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile

6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile (PubChem CID 170805997) has the molecular formula C15H20BN3O2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile
PubChem CID170805997
Molecular FormulaC15H20BN3O2
Molecular Weight285.16 g/mol
Exact Mass285.16
IUPAC Name6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile
SMILESCC1(C)OB(C(=Cc2ccc(C#N)cn2)CN)OC1(C)C
InChIInChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)12(9-18)7-13-6-5-11(8-17)10-19-13/h5-7,10H,9,18H2,1-4H3
InChIKeyWDXAXVKHYNEUJC-UHFFFAOYSA-N
XLogP1.93
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylate
CID 170806745
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-4-yl)prop-2-en-1-amine
CID 170805717
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyridine-3-carbonitrile
CID 170806290
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]methanol
CID 170806100
4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170806307
3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805785
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)benzonitrile
CID 170807113
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridin-3-amine
CID 170805972
3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805800
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylpyridin-2-amine
CID 170805980
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile (CID 170805997) is 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile is CC1(C)OB(C(=Cc2ccc(C#N)cn2)CN)OC1(C)C.
What is the InChIKey of 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile?
The InChIKey is WDXAXVKHYNEUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)12(9-18)7-13-6-5-11(8-17)10-19-13/h5-7,10H,9,18H2,1-4H3.
What are the key properties of 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile?
6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile has a molecular weight of 285.16 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170805997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).