methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate

C17H15N3O5 — CID 14763096

IUPACmethyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccc([N+](=O)[O-])cc32)c(OC)c1
InChIInChI=1S/C17H15N3O5/c1-24-16-7-11(17(21)25-2)3-4-12(16)9-19-10-18-14-6-5-13(20(22)23)8-15(14)19/h3-8,10H,9H2,1-2H3
InChIKeyIKJXWRDOCSSGNY-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.79
Rot. Bonds5

About methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate

methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate (PubChem CID 14763096) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate
PubChem CID14763096
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namemethyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3ccc([N+](=O)[O-])cc32)c(OC)c1
InChIInChI=1S/C17H15N3O5/c1-24-16-7-11(17(21)25-2)3-4-12(16)9-19-10-18-14-6-5-13(20(22)23)8-15(14)19/h3-8,10H,9H2,1-2H3
InChIKeyIKJXWRDOCSSGNY-UHFFFAOYSA-N
XLogP2.79
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 3-methoxy-4-[(2-methyl-7-nitro-4-oxoquinolin-1-yl)methyl]benzoate
CID 10500088
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methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306
methyl 3-methoxy-4-[[5-nitro-1-[(E)-3-quinolin-2-ylprop-2-enyl]indol-3-yl]methyl]benzoate
CID 19010483
3-methoxy-4-[[6-(2-phenylbutanoylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 23365898
methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
CID 21029858
N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide
CID 3050480
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
1-hydroxy-6-nitrobenzimidazole;hydrochloride
CID 14062559

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate (CID 14763096) is methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cnc3ccc([N+](=O)[O-])cc32)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate?
The InChIKey is IKJXWRDOCSSGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-24-16-7-11(17(21)25-2)3-4-12(16)9-19-10-18-14-6-5-13(20(22)23)8-15(14)19/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate?
methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate has a molecular weight of 341.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[(6-nitrobenzimidazol-1-yl)methyl]benzoate is sourced from PubChem (CID 14763096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).