3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde

C15H13NO5 — CID 115969403

IUPAC3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCc2ccc(CO)cc2)c1
InChIInChI=1S/C15H13NO5/c17-8-11-1-3-12(4-2-11)10-21-15-7-13(9-18)5-6-14(15)16(19)20/h1-7,9,17H,8,10H2
InChIKeyCGXLZVJAHMTDGV-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.48
Rot. Bonds6

About 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde

3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde (PubChem CID 115969403) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
PubChem CID115969403
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(OCc2ccc(CO)cc2)c1
InChIInChI=1S/C15H13NO5/c17-8-11-1-3-12(4-2-11)10-21-15-7-13(9-18)5-6-14(15)16(19)20/h1-7,9,17H,8,10H2
InChIKeyCGXLZVJAHMTDGV-UHFFFAOYSA-N
XLogP2.48
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
[3-[(3,5-difluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 105404143
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
4-nitro-3-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 55041204
4-nitro-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 62116413

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde (CID 115969403) is 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(OCc2ccc(CO)cc2)c1.
What is the InChIKey of 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde?
The InChIKey is CGXLZVJAHMTDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-8-11-1-3-12(4-2-11)10-21-15-7-13(9-18)5-6-14(15)16(19)20/h1-7,9,17H,8,10H2.
What are the key properties of 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde?
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde has a molecular weight of 287.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 115969403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).