6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C15H21BN2O3 — CID 156699302

IUPAC6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCOc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)10-7-11-12(8-13(10)19-6)18(5)9-17-11/h7-9H,1-6H3
InChIKeyKASZGBXRQYJXJH-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.88
Rot. Bonds2

About 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 156699302) has the molecular formula C15H21BN2O3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID156699302
Molecular FormulaC15H21BN2O3
Molecular Weight288.16 g/mol
Exact Mass288.16
IUPAC Name6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCOc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C
InChIInChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)10-7-11-12(8-13(10)19-6)18(5)9-17-11/h7-9H,1-6H3
InChIKeyKASZGBXRQYJXJH-UHFFFAOYSA-N
XLogP1.88
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59474408
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 142421221
5-methoxy-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86703229
4-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 138958564
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
6-(methoxymethoxy)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 162432959
5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 138991178
1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 131520524
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 140728319
2-ethyl-5-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 168978098
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 156699302) is 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is COc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C.
What is the InChIKey of 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is KASZGBXRQYJXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O3/c1-14(2)15(3,4)21-16(20-14)10-7-11-12(8-13(10)19-6)18(5)9-17-11/h7-9H,1-6H3.
What are the key properties of 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 288.16 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 156699302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).