2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole

C12H10N4O2 — CID 1422830

IUPAC2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole
SMILESCn1cccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C12H10N4O2/c1-15-6-2-3-11(15)12-13-9-5-4-8(16(17)18)7-10(9)14-12/h2-7H,1H3,(H,13,14)
InChIKeyAFYIQDHWJYALKM-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.48
Rot. Bonds2

About 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole

2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole (PubChem CID 1422830) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole
PubChem CID1422830
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole
SMILESCn1cccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C12H10N4O2/c1-15-6-2-3-11(15)12-13-9-5-4-8(16(17)18)7-10(9)14-12/h2-7H,1H3,(H,13,14)
InChIKeyAFYIQDHWJYALKM-UHFFFAOYSA-N
XLogP2.48
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.48
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 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole (CID 1422830) is 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole is Cn1cccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole?
The InChIKey is AFYIQDHWJYALKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-15-6-2-3-11(15)12-13-9-5-4-8(16(17)18)7-10(9)14-12/h2-7H,1H3,(H,13,14).
What are the key properties of 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole?
2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole has a molecular weight of 242.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-2-yl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 1422830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).