(5-cyano-1-methylimidazol-4-yl)-methylcyanamide

C7H7N5 — CID 146682601

IUPAC(5-cyano-1-methylimidazol-4-yl)-methylcyanamide
SMILESCN(C#N)c1ncn(C)c1C#N
InChIInChI=1S/C7H7N5/c1-11(4-9)7-6(3-8)12(2)5-10-7/h5H,1-2H3
InChIKeyMVKMILRTEGNNPQ-UHFFFAOYSA-N
MW161.17 g/mol
LogP0.21
Rot. Bonds1

About (5-cyano-1-methylimidazol-4-yl)-methylcyanamide

(5-cyano-1-methylimidazol-4-yl)-methylcyanamide (PubChem CID 146682601) has the molecular formula C7H7N5 and a molecular weight of 161.17 g/mol. Its IUPAC name is (5-cyano-1-methylimidazol-4-yl)-methylcyanamide.

Molecular Properties

Compound Name(5-cyano-1-methylimidazol-4-yl)-methylcyanamide
PubChem CID146682601
Molecular FormulaC7H7N5
Molecular Weight161.17 g/mol
Exact Mass161.07
IUPAC Name(5-cyano-1-methylimidazol-4-yl)-methylcyanamide
SMILESCN(C#N)c1ncn(C)c1C#N
InChIInChI=1S/C7H7N5/c1-11(4-9)7-6(3-8)12(2)5-10-7/h5H,1-2H3
InChIKeyMVKMILRTEGNNPQ-UHFFFAOYSA-N
XLogP0.21
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.17
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-cyano-1-methylimidazol-4-yl)-methylcyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-cyano-1-methylimidazol-4-yl)-methylcyanamide?
The IUPAC name of (5-cyano-1-methylimidazol-4-yl)-methylcyanamide (CID 146682601) is (5-cyano-1-methylimidazol-4-yl)-methylcyanamide.
What is the SMILES notation for (5-cyano-1-methylimidazol-4-yl)-methylcyanamide?
The canonical SMILES for (5-cyano-1-methylimidazol-4-yl)-methylcyanamide is CN(C#N)c1ncn(C)c1C#N.
What is the InChIKey of (5-cyano-1-methylimidazol-4-yl)-methylcyanamide?
The InChIKey is MVKMILRTEGNNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5/c1-11(4-9)7-6(3-8)12(2)5-10-7/h5H,1-2H3.
What are the key properties of (5-cyano-1-methylimidazol-4-yl)-methylcyanamide?
(5-cyano-1-methylimidazol-4-yl)-methylcyanamide has a molecular weight of 161.17 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1-methylimidazol-4-yl)-methylcyanamide is sourced from PubChem (CID 146682601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).