2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole

C18H19N3O4 — CID 110536461

IUPAC2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C18H19N3O4/c1-4-24-16-10-12(9-15(21(22)23)17(16)25-5-2)18-19-13-7-6-11(3)8-14(13)20-18/h6-10H,4-5H2,1-3H3,(H,19,20)
InChIKeyRPBNYWHAFZIYHS-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.24
Rot. Bonds6

About 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole

2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole (PubChem CID 110536461) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
PubChem CID110536461
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
SMILESCCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C18H19N3O4/c1-4-24-16-10-12(9-15(21(22)23)17(16)25-5-2)18-19-13-7-6-11(3)8-14(13)20-18/h6-10H,4-5H2,1-3H3,(H,19,20)
InChIKeyRPBNYWHAFZIYHS-UHFFFAOYSA-N
XLogP4.24
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.24
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'}

Analyze 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
CID 110536462
6-methyl-2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538074
2-(4-hexoxy-3-methoxy-5-nitrophenyl)-6-methoxy-1H-benzimidazole
CID 110532489
2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535460
2-chloro-6-ethoxy-4-(6-methyl-1H-benzimidazol-2-yl)phenol
CID 136822282
4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
CID 136781897
2-(3-chloro-4-ethoxy-5-methoxyphenyl)-6-nitro-1H-benzimidazole
CID 110535997
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
6-methyl-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 924719
2-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-6-methyl-1H-benzimidazole
CID 19224715
5,6-dimethoxy-2-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-1H-benzimidazole
CID 110529978
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole?
The IUPAC name of 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole (CID 110536461) is 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole is CCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole?
The InChIKey is RPBNYWHAFZIYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-24-16-10-12(9-15(21(22)23)17(16)25-5-2)18-19-13-7-6-11(3)8-14(13)20-18/h6-10H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole?
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole has a molecular weight of 341.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole is sourced from PubChem (CID 110536461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).