1,2,3-trimethylimidazol-1-ium-4-carbonitrile

C7H10N3+ — CID 87431070

IUPAC1,2,3-trimethylimidazol-1-ium-4-carbonitrile
SMILESCc1n(C)c(C#N)c[n+]1C
InChIInChI=1S/C7H10N3/c1-6-9(2)5-7(4-8)10(6)3/h5H,1-3H3/q+1
InChIKeyNNMCRXJHVOSCPA-UHFFFAOYSA-N
MW136.18 g/mol
LogP0.03
Rot. Bonds

About 1,2,3-trimethylimidazol-1-ium-4-carbonitrile

1,2,3-trimethylimidazol-1-ium-4-carbonitrile (PubChem CID 87431070) has the molecular formula C7H10N3+ and a molecular weight of 136.18 g/mol. Its IUPAC name is 1,2,3-trimethylimidazol-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1,2,3-trimethylimidazol-1-ium-4-carbonitrile
PubChem CID87431070
Molecular FormulaC7H10N3+
Molecular Weight136.18 g/mol
Exact Mass136.09
IUPAC Name1,2,3-trimethylimidazol-1-ium-4-carbonitrile
SMILESCc1n(C)c(C#N)c[n+]1C
InChIInChI=1S/C7H10N3/c1-6-9(2)5-7(4-8)10(6)3/h5H,1-3H3/q+1
InChIKeyNNMCRXJHVOSCPA-UHFFFAOYSA-N
XLogP0.03
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 50.03
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylimidazol-1-ium-4-carbonitrile?
The IUPAC name of 1,2,3-trimethylimidazol-1-ium-4-carbonitrile (CID 87431070) is 1,2,3-trimethylimidazol-1-ium-4-carbonitrile.
What is the SMILES notation for 1,2,3-trimethylimidazol-1-ium-4-carbonitrile?
The canonical SMILES for 1,2,3-trimethylimidazol-1-ium-4-carbonitrile is Cc1n(C)c(C#N)c[n+]1C.
What is the InChIKey of 1,2,3-trimethylimidazol-1-ium-4-carbonitrile?
The InChIKey is NNMCRXJHVOSCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N3/c1-6-9(2)5-7(4-8)10(6)3/h5H,1-3H3/q+1.
What are the key properties of 1,2,3-trimethylimidazol-1-ium-4-carbonitrile?
1,2,3-trimethylimidazol-1-ium-4-carbonitrile has a molecular weight of 136.18 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylimidazol-1-ium-4-carbonitrile is sourced from PubChem (CID 87431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).