3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C15H18BNO2 — CID 71307613

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2cc3ccccc3cn2)OC1(C)C
InChIInChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-9-11-7-5-6-8-12(11)10-17-13/h5-10H,1-4H3
InChIKeyBJQJCIUHVRCTIN-UHFFFAOYSA-N
MW255.13 g/mol
LogP2.53
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 71307613) has the molecular formula C15H18BNO2 and a molecular weight of 255.13 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID71307613
Molecular FormulaC15H18BNO2
Molecular Weight255.13 g/mol
Exact Mass255.14
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2cc3ccccc3cn2)OC1(C)C
InChIInChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-9-11-7-5-6-8-12(11)10-17-13/h5-10H,1-4H3
InChIKeyBJQJCIUHVRCTIN-UHFFFAOYSA-N
XLogP2.53
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 71307613) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is CC1(C)OB(c2cc3ccccc3cn2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is BJQJCIUHVRCTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)13-9-11-7-5-6-8-12(11)10-17-13/h5-10H,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 255.13 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 71307613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).