3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde

C15H13NO4 — CID 62116760

IUPAC3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
SMILESCc1cccc(COc2cc(C=O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-11-3-2-4-13(7-11)10-20-15-8-12(9-17)5-6-14(15)16(18)19/h2-9H,10H2,1H3
InChIKeyQWEYQRDRAQMLIJ-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.29
Rot. Bonds5

About 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde

3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde (PubChem CID 62116760) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
PubChem CID62116760
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
SMILESCc1cccc(COc2cc(C=O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c1-11-3-2-4-13(7-11)10-20-15-8-12(9-17)5-6-14(15)16(18)19/h2-9H,10H2,1H3
InChIKeyQWEYQRDRAQMLIJ-UHFFFAOYSA-N
XLogP3.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
3-[(3-methyl-2-pyridinyl)methoxy]-4-nitrobenzaldehyde
CID 115886860
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
3-[(5-fluoro-2-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 105371796
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
CID 974554

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde?
The IUPAC name of 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde (CID 62116760) is 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde is Cc1cccc(COc2cc(C=O)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde?
The InChIKey is QWEYQRDRAQMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-11-3-2-4-13(7-11)10-20-15-8-12(9-17)5-6-14(15)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde?
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde has a molecular weight of 271.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde is sourced from PubChem (CID 62116760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).