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

C15H21BN2O2 — CID 171373843

IUPAC1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole
SMILESCn1ncc2ccc(CB3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)9-11-6-7-12-10-17-18(5)13(12)8-11/h6-8,10H,9H2,1-5H3
InChIKeyIEVQYUGWKADLRR-UHFFFAOYSA-N
MW272.16 g/mol
LogP2.75
Rot. Bonds2

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

1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole (PubChem CID 171373843) has the molecular formula C15H21BN2O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole.

Molecular Properties

Compound Name1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole
PubChem CID171373843
Molecular FormulaC15H21BN2O2
Molecular Weight272.16 g/mol
Exact Mass272.17
IUPAC Name1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole
SMILESCn1ncc2ccc(CB3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)9-11-6-7-12-10-17-18(5)13(12)8-11/h6-8,10H,9H2,1-5H3
InChIKeyIEVQYUGWKADLRR-UHFFFAOYSA-N
XLogP2.75
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole?
The IUPAC name of 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole (CID 171373843) is 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole.
What is the SMILES notation for 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole?
The canonical SMILES for 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole is Cn1ncc2ccc(CB3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole?
The InChIKey is IEVQYUGWKADLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)9-11-6-7-12-10-17-18(5)13(12)8-11/h6-8,10H,9H2,1-5H3.
What are the key properties of 1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole?
1-methyl-6-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indazole has a molecular weight of 272.16 g/mol, XLogP of 2.75, 2 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)methyl]indazole is sourced from PubChem (CID 171373843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).