1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole

C13H19BN2O2 — CID 170986505

IUPAC1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole
SMILESCn1ccn2cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-11-15(5)6-7-16(11)9-10/h6-9H,1-5H3
InChIKeyQOSHXRFIYYZXMZ-UHFFFAOYSA-N
MW246.12 g/mol
LogP1.58
Rot. Bonds1

About 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole

1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole (PubChem CID 170986505) has the molecular formula C13H19BN2O2 and a molecular weight of 246.12 g/mol. Its IUPAC name is 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole
PubChem CID170986505
Molecular FormulaC13H19BN2O2
Molecular Weight246.12 g/mol
Exact Mass246.15
IUPAC Name1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole
SMILESCn1ccn2cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-11-15(5)6-7-16(11)9-10/h6-9H,1-5H3
InChIKeyQOSHXRFIYYZXMZ-UHFFFAOYSA-N
XLogP1.58
TPSA27.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
CID 170986513
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine
CID 134691862
methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 59353345
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine
CID 178050988
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 142510516
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-2-carbonitrile
CID 89467347
trimethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]silane
CID 172644563

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole?
The IUPAC name of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole (CID 170986505) is 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole.
What is the SMILES notation for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole?
The canonical SMILES for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole is Cn1ccn2cc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole?
The InChIKey is QOSHXRFIYYZXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-11-15(5)6-7-16(11)9-10/h6-9H,1-5H3.
What are the key properties of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole?
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole has a molecular weight of 246.12 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 170986505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).