4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde

C13H15NO5 — CID 62385138

IUPAC4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCC2CCOCC2)c1
InChIInChI=1S/C13H15NO5/c15-8-11-1-2-12(14(16)17)13(7-11)19-9-10-3-5-18-6-4-10/h1-2,7-8,10H,3-6,9H2
InChIKeyHVFYTIKPQRIEEA-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.21
Rot. Bonds5

About 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde

4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde (PubChem CID 62385138) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde.

Molecular Properties

Compound Name4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
PubChem CID62385138
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCC2CCOCC2)c1
InChIInChI=1S/C13H15NO5/c15-8-11-1-2-12(14(16)17)13(7-11)19-9-10-3-5-18-6-4-10/h1-2,7-8,10H,3-6,9H2
InChIKeyHVFYTIKPQRIEEA-UHFFFAOYSA-N
XLogP2.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.21
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 4-nitro-3-(oxan-4-ylmethoxy)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

3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
CID 55066357
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde?
The IUPAC name of 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde (CID 62385138) is 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde.
What is the SMILES notation for 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde?
The canonical SMILES for 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCC2CCOCC2)c1.
What is the InChIKey of 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde?
The InChIKey is HVFYTIKPQRIEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-8-11-1-2-12(14(16)17)13(7-11)19-9-10-3-5-18-6-4-10/h1-2,7-8,10H,3-6,9H2.
What are the key properties of 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde?
4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde has a molecular weight of 265.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde is sourced from PubChem (CID 62385138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).