N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide

C8H11N5 — CID 87583751

IUPACN'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide
SMILESCCc1nc(C)cn1/C(N)=N/C#N
InChIInChI=1S/C8H11N5/c1-3-7-12-6(2)4-13(7)8(10)11-5-9/h4H,3H2,1-2H3,(H2,10,11)
InChIKeyCNWHVILTFWBDEA-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.40
Rot. Bonds1

About N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide

N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide (PubChem CID 87583751) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide.

Molecular Properties

Compound NameN'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide
PubChem CID87583751
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC NameN'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide
SMILESCCc1nc(C)cn1/C(N)=N/C#N
InChIInChI=1S/C8H11N5/c1-3-7-12-6(2)4-13(7)8(10)11-5-9/h4H,3H2,1-2H3,(H2,10,11)
InChIKeyCNWHVILTFWBDEA-UHFFFAOYSA-N
XLogP0.40
TPSA79.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide?
The IUPAC name of N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide (CID 87583751) is N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide.
What is the SMILES notation for N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide?
The canonical SMILES for N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide is CCc1nc(C)cn1/C(N)=N/C#N.
What is the InChIKey of N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide?
The InChIKey is CNWHVILTFWBDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-3-7-12-6(2)4-13(7)8(10)11-5-9/h4H,3H2,1-2H3,(H2,10,11).
What are the key properties of N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide?
N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide has a molecular weight of 177.21 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-2-ethyl-4-methylimidazole-1-carboximidamide is sourced from PubChem (CID 87583751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).