6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine

C15H19BN2O2 — CID 57416716

IUPAC6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine
SMILESCC1(C)OB(/C=C/c2cc3[nH]ccc3cn2)OC1(C)C
InChIInChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)7-5-12-9-13-11(10-18-12)6-8-17-13/h5-10,17H,1-4H3/b7-5+
InChIKeyDETJSRAAXPHKED-FNORWQNLSA-N
MW270.14 g/mol
LogP3.21
Rot. Bonds2

About 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine

6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine (PubChem CID 57416716) has the molecular formula C15H19BN2O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine
PubChem CID57416716
Molecular FormulaC15H19BN2O2
Molecular Weight270.14 g/mol
Exact Mass270.15
IUPAC Name6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine
SMILESCC1(C)OB(/C=C/c2cc3[nH]ccc3cn2)OC1(C)C
InChIInChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)7-5-12-9-13-11(10-18-12)6-8-17-13/h5-10,17H,1-4H3/b7-5+
InChIKeyDETJSRAAXPHKED-FNORWQNLSA-N
XLogP3.21
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 175224614
5-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416758
4-(chloromethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789366
4-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416755
(1R)-N-methyl-1-[6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-pyridinyl]ethanamine
CID 74890208
4-(methoxymethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74890692
3-chloro-2-methyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74889017
2-fluoro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
CID 57416685
2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
CID 74789409
(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]prop-2-en-1-amine
CID 74789346
(1S)-1-[2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4-pyridinyl]ethane-1,2-diamine
CID 74789351
2-[(2S)-azetidin-2-yl]-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789132

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine (CID 57416716) is 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine is CC1(C)OB(/C=C/c2cc3[nH]ccc3cn2)OC1(C)C.
What is the InChIKey of 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is DETJSRAAXPHKED-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)7-5-12-9-13-11(10-18-12)6-8-17-13/h5-10,17H,1-4H3/b7-5+.
What are the key properties of 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine?
6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 270.14 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 57416716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).