1H-pyrrol-2-ylcyanamide

C5H5N3 — CID 57061971

IUPAC1H-pyrrol-2-ylcyanamide
SMILESN#CNc1ccc[nH]1
InChIInChI=1S/C5H5N3/c6-4-8-5-2-1-3-7-5/h1-3,7-8H
InChIKeyKMYNSTBKGYVIDQ-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.91
Rot. Bonds1

About 1H-pyrrol-2-ylcyanamide

1H-pyrrol-2-ylcyanamide (PubChem CID 57061971) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 1H-pyrrol-2-ylcyanamide.

Molecular Properties

Compound Name1H-pyrrol-2-ylcyanamide
PubChem CID57061971
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name1H-pyrrol-2-ylcyanamide
SMILESN#CNc1ccc[nH]1
InChIInChI=1S/C5H5N3/c6-4-8-5-2-1-3-7-5/h1-3,7-8H
InChIKeyKMYNSTBKGYVIDQ-UHFFFAOYSA-N
XLogP0.91
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1H-pyrrol-2-ylcyanamide 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 1H-pyrrol-2-ylcyanamide?
The IUPAC name of 1H-pyrrol-2-ylcyanamide (CID 57061971) is 1H-pyrrol-2-ylcyanamide.
What is the SMILES notation for 1H-pyrrol-2-ylcyanamide?
The canonical SMILES for 1H-pyrrol-2-ylcyanamide is N#CNc1ccc[nH]1.
What is the InChIKey of 1H-pyrrol-2-ylcyanamide?
The InChIKey is KMYNSTBKGYVIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c6-4-8-5-2-1-3-7-5/h1-3,7-8H.
What are the key properties of 1H-pyrrol-2-ylcyanamide?
1H-pyrrol-2-ylcyanamide has a molecular weight of 107.12 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-ylcyanamide is sourced from PubChem (CID 57061971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).