4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole

C20H20N4O3 — CID 141428052

IUPAC4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc2c(c([N+](=O)[O-])c1)N(C)CN2Cc1ccccc1
InChIInChI=1S/C20H20N4O3/c1-13-19(14(2)27-21-13)16-9-17-20(18(10-16)24(25)26)22(3)12-23(17)11-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3
InChIKeyBAYJRDUVKNPYBD-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.28
Rot. Bonds4

About 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole

4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 141428052) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID141428052
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc2c(c([N+](=O)[O-])c1)N(C)CN2Cc1ccccc1
InChIInChI=1S/C20H20N4O3/c1-13-19(14(2)27-21-13)16-9-17-20(18(10-16)24(25)26)22(3)12-23(17)11-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3
InChIKeyBAYJRDUVKNPYBD-UHFFFAOYSA-N
XLogP4.28
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole (CID 141428052) is 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cc2c(c([N+](=O)[O-])c1)N(C)CN2Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is BAYJRDUVKNPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-19(14(2)27-21-13)16-9-17-20(18(10-16)24(25)26)22(3)12-23(17)11-15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3.
What are the key properties of 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 364.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 141428052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).