2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole

C12H18BNO2 — CID 89050639

IUPAC2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESC=Cc1cc(B2OC(C)C(C)(C)O2)cn1C
InChIInChI=1S/C12H18BNO2/c1-6-11-7-10(8-14(11)5)13-15-9(2)12(3,4)16-13/h6-9H,1H2,2-5H3
InChIKeyRKYWSDCVDTWOKE-UHFFFAOYSA-N
MW219.09 g/mol
LogP1.58
Rot. Bonds2

About 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole

2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole (PubChem CID 89050639) has the molecular formula C12H18BNO2 and a molecular weight of 219.09 g/mol. Its IUPAC name is 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole.

Molecular Properties

Compound Name2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole
PubChem CID89050639
Molecular FormulaC12H18BNO2
Molecular Weight219.09 g/mol
Exact Mass219.14
IUPAC Name2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole
SMILESC=Cc1cc(B2OC(C)C(C)(C)O2)cn1C
InChIInChI=1S/C12H18BNO2/c1-6-11-7-10(8-14(11)5)13-15-9(2)12(3,4)16-13/h6-9H,1H2,2-5H3
InChIKeyRKYWSDCVDTWOKE-UHFFFAOYSA-N
XLogP1.58
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine
CID 143020133
ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 144746462
2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143480311
4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
CID 158406399
N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145069362
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanamine
CID 71041926
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
CID 91927727
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
CID 68704975
2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143907052
4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
CID 140726665
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 151601197

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The IUPAC name of 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole (CID 89050639) is 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole.
What is the SMILES notation for 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The canonical SMILES for 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole is C=Cc1cc(B2OC(C)C(C)(C)O2)cn1C.
What is the InChIKey of 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
The InChIKey is RKYWSDCVDTWOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2/c1-6-11-7-10(8-14(11)5)13-15-9(2)12(3,4)16-13/h6-9H,1H2,2-5H3.
What are the key properties of 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole?
2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole has a molecular weight of 219.09 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole is sourced from PubChem (CID 89050639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).