4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde

C14H10BrNO4 — CID 83140133

IUPAC4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
SMILESCc1cc(Oc2ccc(C=O)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H10BrNO4/c1-9-6-11(3-4-12(9)15)20-14-5-2-10(8-17)7-13(14)16(18)19/h2-8H,1H3
InChIKeyGCZJTPVDTKAECQ-UHFFFAOYSA-N
MW336.14 g/mol
LogP4.27
Rot. Bonds4

About 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde

4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde (PubChem CID 83140133) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
PubChem CID83140133
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
SMILESCc1cc(Oc2ccc(C=O)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H10BrNO4/c1-9-6-11(3-4-12(9)15)20-14-5-2-10(8-17)7-13(14)16(18)19/h2-8H,1H3
InChIKeyGCZJTPVDTKAECQ-UHFFFAOYSA-N
XLogP4.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 54.27
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

1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
CID 62121798
4-(4-chloro-3-fluorophenoxy)-3-nitrobenzaldehyde
CID 82716350
4-bromo-3-nitrobenzaldehyde
CID 808792
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
CID 102430144
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde (CID 83140133) is 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde is Cc1cc(Oc2ccc(C=O)cc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde?
The InChIKey is GCZJTPVDTKAECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c1-9-6-11(3-4-12(9)15)20-14-5-2-10(8-17)7-13(14)16(18)19/h2-8H,1H3.
What are the key properties of 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde?
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde has a molecular weight of 336.14 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 83140133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).