4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde

C14H9Br2NO4 — CID 79842280

IUPAC4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cc(Br)ccc1C=O
InChIInChI=1S/C14H9Br2NO4/c1-8-4-11(16)5-12(17(19)20)14(8)21-13-6-10(15)3-2-9(13)7-18/h2-7H,1H3
InChIKeyOZGYBIMRTBZNJJ-UHFFFAOYSA-N
MW415.04 g/mol
LogP5.03
Rot. Bonds4

About 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde

4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde (PubChem CID 79842280) has the molecular formula C14H9Br2NO4 and a molecular weight of 415.04 g/mol. Its IUPAC name is 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
PubChem CID79842280
Molecular FormulaC14H9Br2NO4
Molecular Weight415.04 g/mol
Exact Mass412.89
IUPAC Name4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1cc(Br)ccc1C=O
InChIInChI=1S/C14H9Br2NO4/c1-8-4-11(16)5-12(17(19)20)14(8)21-13-6-10(15)3-2-9(13)7-18/h2-7H,1H3
InChIKeyOZGYBIMRTBZNJJ-UHFFFAOYSA-N
XLogP5.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.04
LogP ≤ 55.03
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-bromo-2-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 61030930
4-bromo-2-(2,6-dimethylphenoxy)benzaldehyde
CID 43364688
3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile
CID 114287981
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
CID 79842050
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105
4-bromo-2-(2,4-dimethylphenoxy)benzaldehyde
CID 43364692
4-bromo-2-(2,5-dimethylphenoxy)benzaldehyde
CID 43364705
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde?
The IUPAC name of 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde (CID 79842280) is 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde?
The canonical SMILES for 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde?
The InChIKey is OZGYBIMRTBZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO4/c1-8-4-11(16)5-12(17(19)20)14(8)21-13-6-10(15)3-2-9(13)7-18/h2-7H,1H3.
What are the key properties of 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde?
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde has a molecular weight of 415.04 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 79842280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).