2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole

C15H13N3O4 — CID 671086

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13N3O4/c1-21-13-7-9(12(18(19)20)8-14(13)22-2)15-16-10-5-3-4-6-11(10)17-15/h3-8H,1-2H3,(H,16,17)
InChIKeyBRTFSWIAKCRHFP-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.16
Rot. Bonds4

About 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole

2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole (PubChem CID 671086) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
PubChem CID671086
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13N3O4/c1-21-13-7-9(12(18(19)20)8-14(13)22-2)15-16-10-5-3-4-6-11(10)17-15/h3-8H,1-2H3,(H,16,17)
InChIKeyBRTFSWIAKCRHFP-UHFFFAOYSA-N
XLogP3.16
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.16
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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Related Compounds

2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole
CID 168554064
2-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1H-benzimidazole
CID 785635
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009
2-(2-methoxyphenyl)-4-nitro-1H-benzimidazole
CID 59843298
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid
CID 168554565
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
2-(5-bromo-2-iodo-4-methoxyphenyl)-1H-benzimidazole
CID 168555811
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
2-(3-methoxy-4-pyridinyl)-1H-benzimidazole
CID 105063747
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-(3,5-dimethoxynaphthalen-2-yl)-1H-benzimidazole
CID 168555188

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole (CID 671086) is 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole is COc1cc(-c2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole?
The InChIKey is BRTFSWIAKCRHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-21-13-7-9(12(18(19)20)8-14(13)22-2)15-16-10-5-3-4-6-11(10)17-15/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole?
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole has a molecular weight of 299.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 671086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).