6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole

C21H16N4O3 — CID 58794222

IUPAC6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2ccc(-c3nc4ccc(C5=NCCC5)cc4[nH]3)o2)cc1
InChIInChI=1S/C21H16N4O3/c26-25(27)15-6-3-13(4-7-15)19-9-10-20(28-19)21-23-17-8-5-14(12-18(17)24-21)16-2-1-11-22-16/h3-10,12H,1-2,11H2,(H,23,24)
InChIKeyVXAQJHKUSZIBAO-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.98
Rot. Bonds4

About 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole

6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole (PubChem CID 58794222) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole
PubChem CID58794222
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2ccc(-c3nc4ccc(C5=NCCC5)cc4[nH]3)o2)cc1
InChIInChI=1S/C21H16N4O3/c26-25(27)15-6-3-13(4-7-15)19-9-10-20(28-19)21-23-17-8-5-14(12-18(17)24-21)16-2-1-11-22-16/h3-10,12H,1-2,11H2,(H,23,24)
InChIKeyVXAQJHKUSZIBAO-UHFFFAOYSA-N
XLogP4.98
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The IUPAC name of 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole (CID 58794222) is 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole is O=[N+]([O-])c1ccc(-c2ccc(-c3nc4ccc(C5=NCCC5)cc4[nH]3)o2)cc1.
What is the InChIKey of 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The InChIKey is VXAQJHKUSZIBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-25(27)15-6-3-13(4-7-15)19-9-10-20(28-19)21-23-17-8-5-14(12-18(17)24-21)16-2-1-11-22-16/h3-10,12H,1-2,11H2,(H,23,24).
What are the key properties of 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole?
6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole has a molecular weight of 372.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-pyrrol-5-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole is sourced from PubChem (CID 58794222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).