2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde

C14H12N2O4 — CID 102881298

IUPAC2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
SMILESCc1cncc(COc2ccc([N+](=O)[O-])cc2C=O)c1
InChIInChI=1S/C14H12N2O4/c1-10-4-11(7-15-6-10)9-20-14-3-2-13(16(18)19)5-12(14)8-17/h2-8H,9H2,1H3
InChIKeyJRONZDCGRNTSRN-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.69
Rot. Bonds5

About 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde

2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde (PubChem CID 102881298) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
PubChem CID102881298
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
SMILESCc1cncc(COc2ccc([N+](=O)[O-])cc2C=O)c1
InChIInChI=1S/C14H12N2O4/c1-10-4-11(7-15-6-10)9-20-14-3-2-13(16(18)19)5-12(14)8-17/h2-8H,9H2,1H3
InChIKeyJRONZDCGRNTSRN-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

[2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrophenyl]methanamine
CID 102880371
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
[4-[(5-methyl-3-pyridinyl)methoxy]-3-nitrophenyl]methanol
CID 102881576
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-methyl-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 63324438
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde (CID 102881298) is 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde is Cc1cncc(COc2ccc([N+](=O)[O-])cc2C=O)c1.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde?
The InChIKey is JRONZDCGRNTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-10-4-11(7-15-6-10)9-20-14-3-2-13(16(18)19)5-12(14)8-17/h2-8H,9H2,1H3.
What are the key properties of 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde?
2-[(5-methyl-3-pyridinyl)methoxy]-5-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 2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 102881298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).