6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole

C17H10ClN3O3 — CID 91674034

IUPAC6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(-c2ccc(-c3nc4ccc(Cl)cc4[nH]3)o2)c1
InChIInChI=1S/C17H10ClN3O3/c18-11-4-5-13-14(9-11)20-17(19-13)16-7-6-15(24-16)10-2-1-3-12(8-10)21(22)23/h1-9H,(H,19,20)
InChIKeyDQLXVSNWYRWOTM-UHFFFAOYSA-N
MW339.74 g/mol
LogP5.05
Rot. Bonds3

About 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole

6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole (PubChem CID 91674034) has the molecular formula C17H10ClN3O3 and a molecular weight of 339.74 g/mol. Its IUPAC name is 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
PubChem CID91674034
Molecular FormulaC17H10ClN3O3
Molecular Weight339.74 g/mol
Exact Mass339.04
IUPAC Name6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(-c2ccc(-c3nc4ccc(Cl)cc4[nH]3)o2)c1
InChIInChI=1S/C17H10ClN3O3/c18-11-4-5-13-14(9-11)20-17(19-13)16-7-6-15(24-16)10-2-1-3-12(8-10)21(22)23/h1-9H,(H,19,20)
InChIKeyDQLXVSNWYRWOTM-UHFFFAOYSA-N
XLogP5.05
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.74
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole (CID 91674034) is 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole is O=[N+]([O-])c1cccc(-c2ccc(-c3nc4ccc(Cl)cc4[nH]3)o2)c1.
What is the InChIKey of 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The InChIKey is DQLXVSNWYRWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3/c18-11-4-5-13-14(9-11)20-17(19-13)16-7-6-15(24-16)10-2-1-3-12(8-10)21(22)23/h1-9H,(H,19,20).
What are the key properties of 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole has a molecular weight of 339.74 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole is sourced from PubChem (CID 91674034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).