2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

C18H17N4O4+ — CID 8854592

IUPAC2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESC=Cn1c[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c2ccccc21
InChIInChI=1S/C18H16N4O4/c1-3-20-12-21(16-7-5-4-6-15(16)20)11-18(23)19-14-9-8-13(22(24)25)10-17(14)26-2/h3-10,12H,1,11H2,2H3/p+1
InChIKeyUPJLVVQOAZSHQK-UHFFFAOYSA-O
MW353.36 g/mol
LogP2.58
Rot. Bonds6

About 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 8854592) has the molecular formula C18H17N4O4+ and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID8854592
Molecular FormulaC18H17N4O4+
Molecular Weight353.36 g/mol
Exact Mass353.12
IUPAC Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESC=Cn1c[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c2ccccc21
InChIInChI=1S/C18H16N4O4/c1-3-20-12-21(16-7-5-4-6-15(16)20)11-18(23)19-14-9-8-13(22(24)25)10-17(14)26-2/h3-10,12H,1,11H2,2H3/p+1
InChIKeyUPJLVVQOAZSHQK-UHFFFAOYSA-O
XLogP2.58
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.58
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316196
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (CID 8854592) is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is C=Cn1c[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c2ccccc21.
What is the InChIKey of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is UPJLVVQOAZSHQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N4O4/c1-3-20-12-21(16-7-5-4-6-15(16)20)11-18(23)19-14-9-8-13(22(24)25)10-17(14)26-2/h3-10,12H,1,11H2,2H3/p+1.
What are the key properties of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 353.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 8854592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).