2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde

C13H10N2O4 — CID 114055703

IUPAC2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde
SMILESCc1cc(Oc2ncccc2C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c1-9-7-11(4-5-12(9)15(17)18)19-13-10(8-16)3-2-6-14-13/h2-8H,1H3
InChIKeyLFGGLDMZFGJQBQ-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.90
Rot. Bonds4

About 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde

2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde (PubChem CID 114055703) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde
PubChem CID114055703
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde
SMILESCc1cc(Oc2ncccc2C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O4/c1-9-7-11(4-5-12(9)15(17)18)19-13-10(8-16)3-2-6-14-13/h2-8H,1H3
InChIKeyLFGGLDMZFGJQBQ-UHFFFAOYSA-N
XLogP2.90
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.90
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-(4-chloro-3,5-dimethylphenoxy)pyridine-3-carbaldehyde
CID 114055694
2-[4-(4-methylphenoxy)phenoxy]-3-nitropyridine
CID 24632876
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
4-(3-methyl-4-nitrophenoxy)pyridin-2-amine
CID 23153294
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
3-methyl-5-[(3-nitro-2-pyridinyl)oxy]phenol
CID 107680779
2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbaldehyde
CID 114055648
2-[4-[(4-methylphenyl)methoxy]phenoxy]-3-nitropyridine
CID 139780070
[5-methyl-6-(3-methyl-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920169
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde?
The IUPAC name of 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde (CID 114055703) is 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde is Cc1cc(Oc2ncccc2C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde?
The InChIKey is LFGGLDMZFGJQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-9-7-11(4-5-12(9)15(17)18)19-13-10(8-16)3-2-6-14-13/h2-8H,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde?
2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde has a molecular weight of 258.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 114055703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).