2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole

C18H13N3O3 — CID 91674056

IUPAC2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3ccccc3[nH]2)o1
InChIInChI=1S/C18H13N3O3/c1-11-6-7-12(21(22)23)10-13(11)16-8-9-17(24-16)18-19-14-4-2-3-5-15(14)20-18/h2-10H,1H3,(H,19,20)
InChIKeyYFWOALZZBHPNDH-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.71
Rot. Bonds3

About 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole

2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole (PubChem CID 91674056) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
PubChem CID91674056
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3ccccc3[nH]2)o1
InChIInChI=1S/C18H13N3O3/c1-11-6-7-12(21(22)23)10-13(11)16-8-9-17(24-16)18-19-14-4-2-3-5-15(14)20-18/h2-10H,1H3,(H,19,20)
InChIKeyYFWOALZZBHPNDH-UHFFFAOYSA-N
XLogP4.71
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.71
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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Related Compounds

3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one
CID 137129267
6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674065
6-chloro-2-[5-(2-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674033
6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674034
2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
CID 168555508
2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]-4,5-diphenyl-1H-imidazole
CID 2859398
6-chloro-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674039
5-(2-methyl-5-nitrophenyl)furan-2-carbonitrile
CID 2992476
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
CID 7367543
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
CID 159281006

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole (CID 91674056) is 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole is Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3ccccc3[nH]2)o1.
What is the InChIKey of 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The InChIKey is YFWOALZZBHPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-11-6-7-12(21(22)23)10-13(11)16-8-9-17(24-16)18-19-14-4-2-3-5-15(14)20-18/h2-10H,1H3,(H,19,20).
What are the key properties of 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole?
2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole has a molecular weight of 319.32 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole is sourced from PubChem (CID 91674056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).