(4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate

C12H8N4O4 — CID 67638416

IUPAC(4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate
SMILESO=C(Oc1cc([N+](=O)[O-])c[nH]1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H8N4O4/c17-12(20-11-4-8(5-13-11)16(18)19)7-1-2-9-10(3-7)15-6-14-9/h1-6,13H,(H,14,15)
InChIKeyVZVNJVSXXVCBBW-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.02
Rot. Bonds3

About (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate

(4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate (PubChem CID 67638416) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate
PubChem CID67638416
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name(4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate
SMILESO=C(Oc1cc([N+](=O)[O-])c[nH]1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H8N4O4/c17-12(20-11-4-8(5-13-11)16(18)19)7-1-2-9-10(3-7)15-6-14-9/h1-6,13H,(H,14,15)
InChIKeyVZVNJVSXXVCBBW-UHFFFAOYSA-N
XLogP2.02
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate?
The IUPAC name of (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate (CID 67638416) is (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate?
The canonical SMILES for (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate is O=C(Oc1cc([N+](=O)[O-])c[nH]1)c1ccc2nc[nH]c2c1.
What is the InChIKey of (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate?
The InChIKey is VZVNJVSXXVCBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c17-12(20-11-4-8(5-13-11)16(18)19)7-1-2-9-10(3-7)15-6-14-9/h1-6,13H,(H,14,15).
What are the key properties of (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate?
(4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate has a molecular weight of 272.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 67638416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).