6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole

C19H15N3O3 — CID 91674065

IUPAC6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)[nH]c2c1
InChIInChI=1S/C19H15N3O3/c1-11-3-6-14-15(9-11)21-19(20-14)18-8-7-17(25-18)13-5-4-12(2)16(10-13)22(23)24/h3-10H,1-2H3,(H,20,21)
InChIKeyUHRZSARURKKANK-UHFFFAOYSA-N
MW333.35 g/mol
LogP5.01
Rot. Bonds3

About 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole

6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole (PubChem CID 91674065) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole
PubChem CID91674065
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)[nH]c2c1
InChIInChI=1S/C19H15N3O3/c1-11-3-6-14-15(9-11)21-19(20-14)18-8-7-17(25-18)13-5-4-12(2)16(10-13)22(23)24/h3-10H,1-2H3,(H,20,21)
InChIKeyUHRZSARURKKANK-UHFFFAOYSA-N
XLogP5.01
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.35
LogP ≤ 55.01
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-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The IUPAC name of 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole (CID 91674065) is 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole is Cc1ccc2nc(-c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
The InChIKey is UHRZSARURKKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-11-3-6-14-15(9-11)21-19(20-14)18-8-7-17(25-18)13-5-4-12(2)16(10-13)22(23)24/h3-10H,1-2H3,(H,20,21).
What are the key properties of 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole?
6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole has a molecular weight of 333.35 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-1H-benzimidazole is sourced from PubChem (CID 91674065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).