4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile

C8H12N3+ — CID 154064663

IUPAC4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile
SMILESCCC[NH+]1C=C(C)N=C1C#N
InChIInChI=1S/C8H11N3/c1-3-4-11-6-7(2)10-8(11)5-9/h6H,3-4H2,1-2H3/p+1
InChIKeyJHWDFYSDNMJWBC-UHFFFAOYSA-O
MW150.20 g/mol
LogP0.08
Rot. Bonds2

About 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile

4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile (PubChem CID 154064663) has the molecular formula C8H12N3+ and a molecular weight of 150.20 g/mol. Its IUPAC name is 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile
PubChem CID154064663
Molecular FormulaC8H12N3+
Molecular Weight150.20 g/mol
Exact Mass150.10
IUPAC Name4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile
SMILESCCC[NH+]1C=C(C)N=C1C#N
InChIInChI=1S/C8H11N3/c1-3-4-11-6-7(2)10-8(11)5-9/h6H,3-4H2,1-2H3/p+1
InChIKeyJHWDFYSDNMJWBC-UHFFFAOYSA-O
XLogP0.08
TPSA40.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethyl-4-methyl-1H-imidazol-1-ium-1-yl)propanenitrile
CID 21549849
2,4-dimethyl-1-propyl-1H-imidazol-1-ium iodide
CID 66764410
1-methanidyl-2,5-dimethyl-1H-imidazol-1-ium
CID 87342972
1-methanidyl-2,4-dimethyl-1H-imidazol-1-ium
CID 87342975
N'-[(E)-2-aminoprop-1-enyl]-N-methyl-N-propylethanimidamide;ethane
CID 142097633
1,2,4-trimethyl-1H-imidazol-1-ium
CID 149435307
2,4-dimethyl-1-propyl-1H-imidazol-1-ium
CID 152750235
4-methyl-1-propyl-1H-imidazol-1-ium
CID 154063094
1-butyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile
CID 154064664
1-ethyl-4-methyl-1H-imidazol-1-ium-2-carbonitrile
CID 154064665
1-ethyl-2,4-dimethyl-1H-imidazol-1-ium
CID 154083686
1-butyl-2,4-dimethyl-1H-imidazol-1-ium
CID 154222841

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile?
The IUPAC name of 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile (CID 154064663) is 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile.
What is the SMILES notation for 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile?
The canonical SMILES for 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile is CCC[NH+]1C=C(C)N=C1C#N.
What is the InChIKey of 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile?
The InChIKey is JHWDFYSDNMJWBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3/c1-3-4-11-6-7(2)10-8(11)5-9/h6H,3-4H2,1-2H3/p+1.
What are the key properties of 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile?
4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile has a molecular weight of 150.20 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propyl-1H-imidazol-1-ium-2-carbonitrile is sourced from PubChem (CID 154064663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).