1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone

C14H15N3O4 — CID 116541603

IUPAC1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCCn1ccnc1C
InChIInChI=1S/C14H15N3O4/c1-10(18)13-9-12(17(19)20)3-4-14(13)21-8-7-16-6-5-15-11(16)2/h3-6,9H,7-8H2,1-2H3
InChIKeyAXYQVDFEFBPFEN-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone

1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone (PubChem CID 116541603) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
PubChem CID116541603
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OCCn1ccnc1C
InChIInChI=1S/C14H15N3O4/c1-10(18)13-9-12(17(19)20)3-4-14(13)21-8-7-16-6-5-15-11(16)2/h3-6,9H,7-8H2,1-2H3
InChIKeyAXYQVDFEFBPFEN-UHFFFAOYSA-N
XLogP2.38
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
CID 104890022
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitrophenyl]ethanone
CID 106597317
5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]benzaldehyde
CID 63324827
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone (CID 116541603) is 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1OCCn1ccnc1C.
What is the InChIKey of 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone?
The InChIKey is AXYQVDFEFBPFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-10(18)13-9-12(17(19)20)3-4-14(13)21-8-7-16-6-5-15-11(16)2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone?
1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone has a molecular weight of 289.29 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone is sourced from PubChem (CID 116541603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).