6-nitro-2-pyridin-4-yl-1H-benzimidazole

C12H8N4O2 — CID 617535

IUPAC6-nitro-2-pyridin-4-yl-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C12H8N4O2/c17-16(18)9-1-2-10-11(7-9)15-12(14-10)8-3-5-13-6-4-8/h1-7H,(H,14,15)
InChIKeyMPOIUZUPKNLRIJ-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.53
Rot. Bonds2

About 6-nitro-2-pyridin-4-yl-1H-benzimidazole

6-nitro-2-pyridin-4-yl-1H-benzimidazole (PubChem CID 617535) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 6-nitro-2-pyridin-4-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-pyridin-4-yl-1H-benzimidazole
PubChem CID617535
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name6-nitro-2-pyridin-4-yl-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C12H8N4O2/c17-16(18)9-1-2-10-11(7-9)15-12(14-10)8-3-5-13-6-4-8/h1-7H,(H,14,15)
InChIKeyMPOIUZUPKNLRIJ-UHFFFAOYSA-N
XLogP2.53
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.53
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-nitro-2-pyridin-4-yl-1H-benzimidazole?
The IUPAC name of 6-nitro-2-pyridin-4-yl-1H-benzimidazole (CID 617535) is 6-nitro-2-pyridin-4-yl-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-pyridin-4-yl-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-pyridin-4-yl-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-pyridin-4-yl-1H-benzimidazole?
The InChIKey is MPOIUZUPKNLRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c17-16(18)9-1-2-10-11(7-9)15-12(14-10)8-3-5-13-6-4-8/h1-7H,(H,14,15).
What are the key properties of 6-nitro-2-pyridin-4-yl-1H-benzimidazole?
6-nitro-2-pyridin-4-yl-1H-benzimidazole has a molecular weight of 240.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-pyridin-4-yl-1H-benzimidazole is sourced from PubChem (CID 617535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).