3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde

C15H14N2O4 — CID 103185981

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde
SMILESCc1cnc(COc2cccc(C=O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-7-16-14(11(2)15(10)17(19)20)9-21-13-5-3-4-12(6-13)8-18/h3-8H,9H2,1-2H3
InChIKeyKQRRAOBMHDKMLA-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.00
Rot. Bonds5

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde (PubChem CID 103185981) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde
PubChem CID103185981
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde
SMILESCc1cnc(COc2cccc(C=O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-7-16-14(11(2)15(10)17(19)20)9-21-13-5-3-4-12(6-13)8-18/h3-8H,9H2,1-2H3
InChIKeyKQRRAOBMHDKMLA-UHFFFAOYSA-N
XLogP3.00
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.00
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'}

Analyze 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184386
2-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184379
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine
CID 103186070
3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine
CID 103184421
2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184407
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
3-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 60722583
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
3-[2-(4-nitrophenyl)ethoxy]benzaldehyde
CID 43520034

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde (CID 103185981) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde is Cc1cnc(COc2cccc(C=O)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde?
The InChIKey is KQRRAOBMHDKMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-7-16-14(11(2)15(10)17(19)20)9-21-13-5-3-4-12(6-13)8-18/h3-8H,9H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde has a molecular weight of 286.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde is sourced from PubChem (CID 103185981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).