3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde

C15H17N3O5 — CID 3589847

IUPAC3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C15H17N3O5/c1-3-22-14-8-12(10-19)4-5-13(14)23-7-6-17-11(2)16-9-15(17)18(20)21/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYPVWNZIPADCUIV-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.39
Rot. Bonds8

About 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde

3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde (PubChem CID 3589847) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde
PubChem CID3589847
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde
SMILESCCOc1cc(C=O)ccc1OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C15H17N3O5/c1-3-22-14-8-12(10-19)4-5-13(14)23-7-6-17-11(2)16-9-15(17)18(20)21/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyYPVWNZIPADCUIV-UHFFFAOYSA-N
XLogP2.39
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 56680245
1H-Inden-1-one, 6-[2-(dimethylamino)ethoxy]-2,3-dihydro-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylene]-, sulfate (1:1)
CID 321946
4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzaldehyde
CID 820979
1-[2-[2-Furyl(phenyl)methoxy]ethyl]-2-methyl-5-nitro-imidazole
CID 5279027
1-(4-methoxyphenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)ethan-1-one
CID 2728454
(E)-2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl3-(4-methoxyphenyl)acrylate
CID 49799766
2-[2-[(Z)-2-(4-methylphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643499
Benzoic acid, 4-methoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
CID 51194386
(2Z)-7-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-1-benzofuran-3-one
CID 44444297
(E)-2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 3-(3-methoxyphenyl)acrylate
CID 49799788
2-[2-[(Z)-2-(2-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643494
2-[2-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 90643495

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde?
The IUPAC name of 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde (CID 3589847) is 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde?
The canonical SMILES for 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde is CCOc1cc(C=O)ccc1OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde?
The InChIKey is YPVWNZIPADCUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-3-22-14-8-12(10-19)4-5-13(14)23-7-6-17-11(2)16-9-15(17)18(20)21/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde?
3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde has a molecular weight of 319.32 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 3589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).