3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde

C12H9F2N3O4 — CID 62115360

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCc2nccn2C(F)F)c1
InChIInChI=1S/C12H9F2N3O4/c13-12(14)16-4-3-15-11(16)7-21-10-5-8(6-18)1-2-9(10)17(19)20/h1-6,12H,7H2
InChIKeyUIQUZHUKGKMGTA-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.58
Rot. Bonds6

About 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde

3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde (PubChem CID 62115360) has the molecular formula C12H9F2N3O4 and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde
PubChem CID62115360
Molecular FormulaC12H9F2N3O4
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCc2nccn2C(F)F)c1
InChIInChI=1S/C12H9F2N3O4/c13-12(14)16-4-3-15-11(16)7-21-10-5-8(6-18)1-2-9(10)17(19)20/h1-6,12H,7H2
InChIKeyUIQUZHUKGKMGTA-UHFFFAOYSA-N
XLogP2.58
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzaldehyde
CID 43112135
[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-nitrophenyl]methanamine
CID 60878126
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 55041204
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
CID 115886860
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
CID 114528018
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 105371796
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde (CID 62115360) is 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCc2nccn2C(F)F)c1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde?
The InChIKey is UIQUZHUKGKMGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O4/c13-12(14)16-4-3-15-11(16)7-21-10-5-8(6-18)1-2-9(10)17(19)20/h1-6,12H,7H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde?
3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde has a molecular weight of 297.22 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 62115360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).