2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde

C15H12BrNO5 — CID 8808860

IUPAC2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
SMILESCOc1ccc(Br)cc1COc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C15H12BrNO5/c1-21-14-4-2-12(16)6-11(14)9-22-15-5-3-13(17(19)20)7-10(15)8-18/h2-8H,9H2,1H3
InChIKeyPHMUGQISQJPJIJ-UHFFFAOYSA-N
MW366.17 g/mol
LogP3.76
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde

2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde (PubChem CID 8808860) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
PubChem CID8808860
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
SMILESCOc1ccc(Br)cc1COc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C15H12BrNO5/c1-21-14-4-2-12(16)6-11(14)9-22-15-5-3-13(17(19)20)7-10(15)8-18/h2-8H,9H2,1H3
InChIKeyPHMUGQISQJPJIJ-UHFFFAOYSA-N
XLogP3.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.76
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 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde 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-[(5-bromo-2-methoxyphenyl)methoxy]benzaldehyde
CID 60710592
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 81314082
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde (CID 8808860) is 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde is COc1ccc(Br)cc1COc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The InChIKey is PHMUGQISQJPJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-21-14-4-2-12(16)6-11(14)9-22-15-5-3-13(17(19)20)7-10(15)8-18/h2-8H,9H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde has a molecular weight of 366.17 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 8808860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).