2-ethyl-1H-imidazole-5-carbonitrilium

C6H8N3+ — CID 146876361

IUPAC2-ethyl-1H-imidazole-5-carbonitrilium
SMILESCCc1ncc(C#[NH+])[nH]1
InChIInChI=1S/C6H7N3/c1-2-6-8-4-5(3-7)9-6/h4H,2H2,1H3,(H,8,9)/p+1
InChIKeySQPCINATQLRGCO-UHFFFAOYSA-O
MW122.15 g/mol
LogP-0.91
Rot. Bonds1

About 2-ethyl-1H-imidazole-5-carbonitrilium

2-ethyl-1H-imidazole-5-carbonitrilium (PubChem CID 146876361) has the molecular formula C6H8N3+ and a molecular weight of 122.15 g/mol. Its IUPAC name is 2-ethyl-1H-imidazole-5-carbonitrilium.

Molecular Properties

Compound Name2-ethyl-1H-imidazole-5-carbonitrilium
PubChem CID146876361
Molecular FormulaC6H8N3+
Molecular Weight122.15 g/mol
Exact Mass122.07
IUPAC Name2-ethyl-1H-imidazole-5-carbonitrilium
SMILESCCc1ncc(C#[NH+])[nH]1
InChIInChI=1S/C6H7N3/c1-2-6-8-4-5(3-7)9-6/h4H,2H2,1H3,(H,8,9)/p+1
InChIKeySQPCINATQLRGCO-UHFFFAOYSA-O
XLogP-0.91
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.15
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1H-imidazole-5-carbonitrilium?
The IUPAC name of 2-ethyl-1H-imidazole-5-carbonitrilium (CID 146876361) is 2-ethyl-1H-imidazole-5-carbonitrilium.
What is the SMILES notation for 2-ethyl-1H-imidazole-5-carbonitrilium?
The canonical SMILES for 2-ethyl-1H-imidazole-5-carbonitrilium is CCc1ncc(C#[NH+])[nH]1.
What is the InChIKey of 2-ethyl-1H-imidazole-5-carbonitrilium?
The InChIKey is SQPCINATQLRGCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7N3/c1-2-6-8-4-5(3-7)9-6/h4H,2H2,1H3,(H,8,9)/p+1.
What are the key properties of 2-ethyl-1H-imidazole-5-carbonitrilium?
2-ethyl-1H-imidazole-5-carbonitrilium has a molecular weight of 122.15 g/mol, XLogP of -0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1H-imidazole-5-carbonitrilium is sourced from PubChem (CID 146876361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).