1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile

C14H13ClN4O — CID 123438062

About 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile

1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile (PubChem CID 123438062) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
• PubChem CID: 123438062
• Molecular Formula: C14H13ClN4O
• Molecular Weight: 288.74 g/mol
• Exact Mass: 288.08
• IUPAC Name: 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
• SMILES: Cc1c(O)c(C#N)c2n1CCN2Cc1ccc(Cl)nc1
• InChI: InChI=1S/C14H13ClN4O/c1-9-13(20)11(6-16)14-18(4-5-19(9)14)8-10-2-3-12(15)17-7-10/h2-3,7,20H,4-5,8H2,1H3
• InChIKey: CXGSATFNCQENKE-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 65.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.74
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?

The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile (CID 123438062) is 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile.

What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?

The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile is Cc1c(O)c(C#N)c2n1CCN2Cc1ccc(Cl)nc1.

What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?

The InChIKey is CXGSATFNCQENKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-9-13(20)11(6-16)14-18(4-5-19(9)14)8-10-2-3-12(15)17-7-10/h2-3,7,20H,4-5,8H2,1H3.

What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?

1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile has a molecular weight of 288.74 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile is sourced from PubChem (CID 123438062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).