2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide

C6H8BrN3 — CID 10176579

IUPAC2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide
SMILESC[n+]1ccn(CC#N)c1.[Br-]
InChIInChI=1S/C6H8N3.BrH/c1-8-4-5-9(6-8)3-2-7;/h4-6H,3H2,1H3;1H/q+1;/p-1
InChIKeyZDBJBCRZABDTEG-UHFFFAOYSA-M
MW202.06 g/mol
LogP-3.16
Rot. Bonds1

About 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide

2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide (PubChem CID 10176579) has the molecular formula C6H8BrN3 and a molecular weight of 202.06 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide
PubChem CID10176579
Molecular FormulaC6H8BrN3
Molecular Weight202.06 g/mol
Exact Mass200.99
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide
SMILESC[n+]1ccn(CC#N)c1.[Br-]
InChIInChI=1S/C6H8N3.BrH/c1-8-4-5-9(6-8)3-2-7;/h4-6H,3H2,1H3;1H/q+1;/p-1
InChIKeyZDBJBCRZABDTEG-UHFFFAOYSA-M
XLogP-3.16
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 5-3.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
CID 173491123
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
cyano(nitro)azanide;1-methyl-3-prop-2-ynylimidazol-1-ium
CID 139042305
sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
CID 175312024
2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile
CID 150849293
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085
chloro-dimethyl-[(3-methylimidazol-3-ium-1-yl)methyl]silane
CID 153323826
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
CID 87139209
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183
2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium
CID 118798950

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide (CID 10176579) is 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide is C[n+]1ccn(CC#N)c1.[Br-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide?
The InChIKey is ZDBJBCRZABDTEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N3.BrH/c1-8-4-5-9(6-8)3-2-7;/h4-6H,3H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide?
2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide has a molecular weight of 202.06 g/mol, XLogP of -3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide is sourced from PubChem (CID 10176579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).