4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine

C14H19BN2O2 — CID 143838083

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine
SMILESCC1(C)OB(C2=CCC=Nc3[nH]ccc32)OC1(C)C
InChIInChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-5-8-16-12-10(11)7-9-17-12/h6-9,17H,5H2,1-4H3
InChIKeyQSVICABDVDPDAS-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.14
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine (PubChem CID 143838083) has the molecular formula C14H19BN2O2 and a molecular weight of 258.13 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine
PubChem CID143838083
Molecular FormulaC14H19BN2O2
Molecular Weight258.13 g/mol
Exact Mass258.15
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine
SMILESCC1(C)OB(C2=CCC=Nc3[nH]ccc32)OC1(C)C
InChIInChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-5-8-16-12-10(11)7-9-17-12/h6-9,17H,5H2,1-4H3
InChIKeyQSVICABDVDPDAS-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.14
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

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydroquinoline
CID 168807573
5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 152792101
7H-cyclopenta[b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
CID 160510610
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 155906180
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 166476928
N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]sulfanyl]methanamine
CID 143565826
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
CID 46191824
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175179905
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
CID 46871349
5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 123135391
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine
CID 172644617

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine (CID 143838083) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine is CC1(C)OB(C2=CCC=Nc3[nH]ccc32)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine?
The InChIKey is QSVICABDVDPDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-5-8-16-12-10(11)7-9-17-12/h6-9,17H,5H2,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine has a molecular weight of 258.13 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 143838083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).