5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole

C11H5ClFN3O2S — CID 167958019

IUPAC5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(Cl)c(F)cc3[nH]2)s1
InChIInChI=1S/C11H5ClFN3O2S/c12-5-3-7-8(4-6(5)13)15-11(14-7)9-1-2-10(19-9)16(17)18/h1-4H,(H,14,15)
InChIKeyRLTNCKFZJRRNFJ-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.99
Rot. Bonds2

About 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole

5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole (PubChem CID 167958019) has the molecular formula C11H5ClFN3O2S and a molecular weight of 297.70 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole
PubChem CID167958019
Molecular FormulaC11H5ClFN3O2S
Molecular Weight297.70 g/mol
Exact Mass296.98
IUPAC Name5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(Cl)c(F)cc3[nH]2)s1
InChIInChI=1S/C11H5ClFN3O2S/c12-5-3-7-8(4-6(5)13)15-11(14-7)9-1-2-10(19-9)16(17)18/h1-4H,(H,14,15)
InChIKeyRLTNCKFZJRRNFJ-UHFFFAOYSA-N
XLogP3.99
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.99
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 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole?
The IUPAC name of 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole (CID 167958019) is 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole.
What is the SMILES notation for 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole?
The canonical SMILES for 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole is O=[N+]([O-])c1ccc(-c2nc3cc(Cl)c(F)cc3[nH]2)s1.
What is the InChIKey of 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole?
The InChIKey is RLTNCKFZJRRNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN3O2S/c12-5-3-7-8(4-6(5)13)15-11(14-7)9-1-2-10(19-9)16(17)18/h1-4H,(H,14,15).
What are the key properties of 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole?
5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole has a molecular weight of 297.70 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-(5-nitrothiophen-2-yl)-1H-benzimidazole is sourced from PubChem (CID 167958019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).