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

C14H16BIN3+ — CID 174066846

IUPAC2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium
SMILESCc1ccccc1N1B(I)N(C)c2ccc[n+](C)c21
InChIInChI=1S/C14H16BIN3/c1-11-7-4-5-8-12(11)19-14-13(18(3)15(19)16)9-6-10-17(14)2/h4-10H,1-3H3/q+1
InChIKeyLIRQUIHLXDTNQI-UHFFFAOYSA-N
MW364.02 g/mol
LogP2.83
Rot. Bonds1

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

2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium (PubChem CID 174066846) has the molecular formula C14H16BIN3+ and a molecular weight of 364.02 g/mol. Its IUPAC name is 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium
PubChem CID174066846
Molecular FormulaC14H16BIN3+
Molecular Weight364.02 g/mol
Exact Mass364.05
IUPAC Name2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium
SMILESCc1ccccc1N1B(I)N(C)c2ccc[n+](C)c21
InChIInChI=1S/C14H16BIN3/c1-11-7-4-5-8-12(11)19-14-13(18(3)15(19)16)9-6-10-17(14)2/h4-10H,1-3H3/q+1
InChIKeyLIRQUIHLXDTNQI-UHFFFAOYSA-N
XLogP2.83
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.02
LogP ≤ 52.83
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-1-methyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium iodide
CID 174141144
1-methyl-9-(2-methylphenyl)pyrido[2,3-b]azepin-1-ium
CID 171436488
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
9-methyl-1-(2-methylphenyl)-2,3-dihydropyrido[2,3-d][1,3]diazepin-9-ium
CID 171436430
1-methyl-9-(2-methylphenyl)pyrido[2,3-b]indol-1-ium
CID 123854128
ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 158880218
1,2,3-trimethylpyridin-1-ium;hydrobromide
CID 18985420
4-methyl-3-(2-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-thione
CID 177128965
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156623220
(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine
CID 154692867
2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
CID 161478408

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium?
The IUPAC name of 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium (CID 174066846) is 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium?
The canonical SMILES for 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium is Cc1ccccc1N1B(I)N(C)c2ccc[n+](C)c21.
What is the InChIKey of 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium?
The InChIKey is LIRQUIHLXDTNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BIN3/c1-11-7-4-5-8-12(11)19-14-13(18(3)15(19)16)9-6-10-17(14)2/h4-10H,1-3H3/q+1.
What are the key properties of 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium?
2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium has a molecular weight of 364.02 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 174066846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).