3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide

C5H6BrN3 — CID 90044916

IUPAC3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide
SMILESC[n+]1cc[nH]c1C#N.[Br-]
InChIInChI=1S/C5H5N3.BrH/c1-8-3-2-7-5(8)4-6;/h2-3H,1H3;1H
InChIKeyDEDSLORRIBMXCB-UHFFFAOYSA-N
MW188.03 g/mol
LogP-3.29
Rot. Bonds

About 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide

3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide (PubChem CID 90044916) has the molecular formula C5H6BrN3 and a molecular weight of 188.03 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide
PubChem CID90044916
Molecular FormulaC5H6BrN3
Molecular Weight188.03 g/mol
Exact Mass186.97
IUPAC Name3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide
SMILESC[n+]1cc[nH]c1C#N.[Br-]
InChIInChI=1S/C5H5N3.BrH/c1-8-3-2-7-5(8)4-6;/h2-3H,1H3;1H
InChIKeyDEDSLORRIBMXCB-UHFFFAOYSA-N
XLogP-3.29
TPSA43.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.03
LogP ≤ 5-3.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide?
The IUPAC name of 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide (CID 90044916) is 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide is C[n+]1cc[nH]c1C#N.[Br-].
What is the InChIKey of 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide?
The InChIKey is DEDSLORRIBMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3.BrH/c1-8-3-2-7-5(8)4-6;/h2-3H,1H3;1H.
What are the key properties of 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide?
3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide has a molecular weight of 188.03 g/mol, XLogP of -3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide is sourced from PubChem (CID 90044916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).