2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide

C13H14BI2N3 — CID 174141144

IUPAC2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide
SMILESCc1ccccc1N1B(I)N(C)c2ccc[nH+]c21.[I-]
InChIInChI=1S/C13H13BIN3.HI/c1-10-6-3-4-7-11(10)18-13-12(8-5-9-16-13)17(2)14(18)15;/h3-9H,1-2H3;1H
InChIKeySCRZMBCBHQPDGA-UHFFFAOYSA-N
MW476.90 g/mol
LogP-0.18
Rot. Bonds1

About 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide

2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide (PubChem CID 174141144) has the molecular formula C13H14BI2N3 and a molecular weight of 476.90 g/mol. Its IUPAC name is 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide.

Molecular Properties

Compound Name2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide
PubChem CID174141144
Molecular FormulaC13H14BI2N3
Molecular Weight476.90 g/mol
Exact Mass476.94
IUPAC Name2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide
SMILESCc1ccccc1N1B(I)N(C)c2ccc[nH+]c21.[I-]
InChIInChI=1S/C13H13BIN3.HI/c1-10-6-3-4-7-11(10)18-13-12(8-5-9-16-13)17(2)14(18)15;/h3-9H,1-2H3;1H
InChIKeySCRZMBCBHQPDGA-UHFFFAOYSA-N
XLogP-0.18
TPSA20.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide?
The IUPAC name of 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide (CID 174141144) is 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide.
What is the SMILES notation for 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide?
The canonical SMILES for 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide is Cc1ccccc1N1B(I)N(C)c2ccc[nH+]c21.[I-].
What is the InChIKey of 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide?
The InChIKey is SCRZMBCBHQPDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BIN3.HI/c1-10-6-3-4-7-11(10)18-13-12(8-5-9-16-13)17(2)14(18)15;/h3-9H,1-2H3;1H.
What are the key properties of 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide?
2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide has a molecular weight of 476.90 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide is sourced from PubChem (CID 174141144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).