3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde

C15H12FNO4 — CID 105371796

IUPAC3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
SMILESCc1ccc(F)cc1COc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-10-2-4-13(16)7-12(10)9-21-15-6-11(8-18)3-5-14(15)17(19)20/h2-8H,9H2,1H3
InChIKeyPIFGCUGXNVKZOS-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.43
Rot. Bonds5

About 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde

3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde (PubChem CID 105371796) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
PubChem CID105371796
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
SMILESCc1ccc(F)cc1COc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FNO4/c1-10-2-4-13(16)7-12(10)9-21-15-6-11(8-18)3-5-14(15)17(19)20/h2-8H,9H2,1H3
InChIKeyPIFGCUGXNVKZOS-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
CID 115886860
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 55041204
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-fluoro-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 103850077
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde (CID 105371796) is 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde is Cc1ccc(F)cc1COc1cc(C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde?
The InChIKey is PIFGCUGXNVKZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-10-2-4-13(16)7-12(10)9-21-15-6-11(8-18)3-5-14(15)17(19)20/h2-8H,9H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde?
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde has a molecular weight of 289.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 105371796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).