3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde

C14H12N2O4 — CID 115886860

IUPAC3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
SMILESCc1cccnc1COc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-10-3-2-6-15-12(10)9-20-14-7-11(8-17)4-5-13(14)16(18)19/h2-8H,9H2,1H3
InChIKeyCLHFVMWMUXKBNJ-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.69
Rot. Bonds5

About 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde

3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde (PubChem CID 115886860) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
PubChem CID115886860
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
SMILESCc1cccnc1COc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-10-3-2-6-15-12(10)9-20-14-7-11(8-17)4-5-13(14)16(18)19/h2-8H,9H2,1H3
InChIKeyCLHFVMWMUXKBNJ-UHFFFAOYSA-N
XLogP2.69
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 112549798
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
[4-[(3-methyl-2-pyridinyl)methoxy]-3-nitrophenyl]methanol
CID 115982092
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 105371796
4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 55041204
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde (CID 115886860) is 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde is Cc1cccnc1COc1cc(C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde?
The InChIKey is CLHFVMWMUXKBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-10-3-2-6-15-12(10)9-20-14-7-11(8-17)4-5-13(14)16(18)19/h2-8H,9H2,1H3.
What are the key properties of 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde?
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde has a molecular weight of 272.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 115886860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).