(1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C19H15BrClN5 — CID 178039481

About (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 178039481) has the molecular formula C19H15BrClN5 and a molecular weight of 428.72 g/mol. Its IUPAC name is (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• PubChem CID: 178039481
• Molecular Formula: C19H15BrClN5
• Molecular Weight: 428.72 g/mol
• Exact Mass: 427.02
• IUPAC Name: (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• SMILES: [N-]=[N+]=NC1C[C@H](c2c(Br)cccc2C2CC2)n2c1nc1ccc(Cl)cc12
• InChI: InChI=1S/C19H15BrClN5/c20-13-3-1-2-12(10-4-5-10)18(13)17-9-15(24-25-22)19-23-14-7-6-11(21)8-16(14)26(17)19/h1-3,6-8,10,15,17H,4-5,9H2/t15?,17-/m1/s1
• InChIKey: QYNOBBCAZHRQSB-OMOCHNIRSA-N
• XLogP: 6.67
• TPSA: 66.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The IUPAC name of (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 178039481) is (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

What is the SMILES notation for (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The canonical SMILES for (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is [N-]=[N+]=NC1C[C@H](c2c(Br)cccc2C2CC2)n2c1nc1ccc(Cl)cc12.

What is the InChIKey of (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The InChIKey is QYNOBBCAZHRQSB-OMOCHNIRSA-N. The full InChI is InChI=1S/C19H15BrClN5/c20-13-3-1-2-12(10-4-5-10)18(13)17-9-15(24-25-22)19-23-14-7-6-11(21)8-16(14)26(17)19/h1-3,6-8,10,15,17H,4-5,9H2/t15?,17-/m1/s1.

What are the key properties of (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

(1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 428.72 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 178039481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).