dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide

C11H13BCl2N2 — CID 139185817

IUPACdichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide
SMILESCn1cc[n+](C)c1[B-](Cl)(Cl)c1ccccc1
InChIInChI=1S/C11H13BCl2N2/c1-15-8-9-16(2)11(15)12(13,14)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyMOWWVBMWXIQUDG-UHFFFAOYSA-N
MW254.96 g/mol
LogP0.88
Rot. Bonds2

About dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide

dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide (PubChem CID 139185817) has the molecular formula C11H13BCl2N2 and a molecular weight of 254.96 g/mol. Its IUPAC name is dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide.

Molecular Properties

Compound Namedichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide
PubChem CID139185817
Molecular FormulaC11H13BCl2N2
Molecular Weight254.96 g/mol
Exact Mass254.05
IUPAC Namedichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide
SMILESCn1cc[n+](C)c1[B-](Cl)(Cl)c1ccccc1
InChIInChI=1S/C11H13BCl2N2/c1-15-8-9-16(2)11(15)12(13,14)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyMOWWVBMWXIQUDG-UHFFFAOYSA-N
XLogP0.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.96
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1,3-dimethylimidazol-1-ium chloride
CID 11126651
1-(1,3-dimethylimidazol-1-ium-2-yl)iodanuidyl-4-(4-phenylphenyl)pyridin-1-ium
CID 155608240
1,2,3-trimethylimidazol-1-ium
CID 158300454
2-iodo-1,3-dimethylimidazol-1-ium
CID 12009773
1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane;tris(yttrium)
CID 158292360
(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone
CID 171393469
1,3-dimethyl-2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]imidazol-1-ium iodide
CID 46906857
2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium
CID 153276082
(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol
CID 817509
N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine
CID 166839762
CID 162411546
CID 162411546
5,15-bis(1,3-dimethylimidazol-1-ium-2-yl)-10,20-diphenyl-21,23-dihydroporphyrin
CID 135926486

Frequently Asked Questions

What is the IUPAC name of dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide?
The IUPAC name of dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide (CID 139185817) is dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide.
What is the SMILES notation for dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide?
The canonical SMILES for dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide is Cn1cc[n+](C)c1[B-](Cl)(Cl)c1ccccc1.
What is the InChIKey of dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide?
The InChIKey is MOWWVBMWXIQUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BCl2N2/c1-15-8-9-16(2)11(15)12(13,14)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide?
dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide has a molecular weight of 254.96 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide is sourced from PubChem (CID 139185817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).