2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone

C9H11N3O — CID 20703289

IUPAC2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC=CC2)c1
InChIInChI=1S/C9H11N3O/c1-11-6-8(10-7-11)9(13)12-4-2-3-5-12/h2-3,6-7H,4-5H2,1H3
InChIKeyGQKKXOGGTFZGDL-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.43
Rot. Bonds1

About 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone

2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone (PubChem CID 20703289) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone
PubChem CID20703289
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC=CC2)c1
InChIInChI=1S/C9H11N3O/c1-11-6-8(10-7-11)9(13)12-4-2-3-5-12/h2-3,6-7H,4-5H2,1H3
InChIKeyGQKKXOGGTFZGDL-UHFFFAOYSA-N
XLogP0.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone?
The IUPAC name of 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone (CID 20703289) is 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CC=CC2)c1.
What is the InChIKey of 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone?
The InChIKey is GQKKXOGGTFZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-11-6-8(10-7-11)9(13)12-4-2-3-5-12/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone?
2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone has a molecular weight of 177.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydropyrrol-1-yl-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 20703289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).