3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole

C16H11N3O2S — CID 15496245

IUPAC3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole
SMILESCn1c(-c2cccs2)nc2c3ccccc3c([N+](=O)[O-])cc21
InChIInChI=1S/C16H11N3O2S/c1-18-13-9-12(19(20)21)10-5-2-3-6-11(10)15(13)17-16(18)14-7-4-8-22-14/h2-9H,1H3
InChIKeyALDHMXYVCAIGQU-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.36
Rot. Bonds2

About 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole

3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole (PubChem CID 15496245) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole.

Molecular Properties

Compound Name3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole
PubChem CID15496245
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole
SMILESCn1c(-c2cccs2)nc2c3ccccc3c([N+](=O)[O-])cc21
InChIInChI=1S/C16H11N3O2S/c1-18-13-9-12(19(20)21)10-5-2-3-6-11(10)15(13)17-16(18)14-7-4-8-22-14/h2-9H,1H3
InChIKeyALDHMXYVCAIGQU-UHFFFAOYSA-N
XLogP4.36
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
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 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole?
The IUPAC name of 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole (CID 15496245) is 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole.
What is the SMILES notation for 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole?
The canonical SMILES for 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole is Cn1c(-c2cccs2)nc2c3ccccc3c([N+](=O)[O-])cc21.
What is the InChIKey of 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole?
The InChIKey is ALDHMXYVCAIGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-18-13-9-12(19(20)21)10-5-2-3-6-11(10)15(13)17-16(18)14-7-4-8-22-14/h2-9H,1H3.
What are the key properties of 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole?
3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole has a molecular weight of 309.35 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-2-thiophen-2-ylbenzo[e]benzimidazole is sourced from PubChem (CID 15496245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).