2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole

C18H19N3O4 — CID 110536462

IUPAC2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3cc(C)c(C)cc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H19N3O4/c1-5-25-16-9-12(8-15(21(22)23)17(16)24-4)18-19-13-6-10(2)11(3)7-14(13)20-18/h6-9H,5H2,1-4H3,(H,19,20)
InChIKeyFORGGLGCTBFVSW-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.16
Rot. Bonds5

About 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole

2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole (PubChem CID 110536462) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
PubChem CID110536462
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3cc(C)c(C)cc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H19N3O4/c1-5-25-16-9-12(8-15(21(22)23)17(16)24-4)18-19-13-6-10(2)11(3)7-14(13)20-18/h6-9H,5H2,1-4H3,(H,19,20)
InChIKeyFORGGLGCTBFVSW-UHFFFAOYSA-N
XLogP4.16
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
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 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole (CID 110536462) is 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole is CCOc1cc(-c2nc3cc(C)c(C)cc3[nH]2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole?
The InChIKey is FORGGLGCTBFVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-5-25-16-9-12(8-15(21(22)23)17(16)24-4)18-19-13-6-10(2)11(3)7-14(13)20-18/h6-9H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole?
2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole has a molecular weight of 341.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 110536462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).