2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole

C15H13N3O4 — CID 110538644

IUPAC2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
SMILESCOc1ccc(OC)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C15H13N3O4/c1-21-10-4-6-14(22-2)11(8-10)15-16-12-5-3-9(18(19)20)7-13(12)17-15/h3-8H,1-2H3,(H,16,17)
InChIKeyKNMSJSUAYCHUAX-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.16
Rot. Bonds4

About 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole

2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole (PubChem CID 110538644) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
PubChem CID110538644
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
SMILESCOc1ccc(OC)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C15H13N3O4/c1-21-10-4-6-14(22-2)11(8-10)15-16-12-5-3-9(18(19)20)7-13(12)17-15/h3-8H,1-2H3,(H,16,17)
InChIKeyKNMSJSUAYCHUAX-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-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929767
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
6-chloro-2-(2,5-dimethoxyphenyl)-1H-benzimidazole
CID 60646512
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-(2,5-dimethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 62337492
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-nitro-1H-benzimidazole
CID 110533146
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
CID 162663373
[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
CID 136960166
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole (CID 110538644) is 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole is COc1ccc(OC)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole?
The InChIKey is KNMSJSUAYCHUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-21-10-4-6-14(22-2)11(8-10)15-16-12-5-3-9(18(19)20)7-13(12)17-15/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole?
2-(2,5-dimethoxyphenyl)-6-nitro-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-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 110538644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).