3-(5-bromo-2-nitrophenoxy)propanal

C9H8BrNO4 — CID 166167421

IUPAC3-(5-bromo-2-nitrophenoxy)propanal
SMILESO=CCCOc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c10-7-2-3-8(11(13)14)9(6-7)15-5-1-4-12/h2-4,6H,1,5H2
InChIKeyCRDIRMVBBUYDAO-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.33
Rot. Bonds5

About 3-(5-bromo-2-nitrophenoxy)propanal

3-(5-bromo-2-nitrophenoxy)propanal (PubChem CID 166167421) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 3-(5-bromo-2-nitrophenoxy)propanal.

Molecular Properties

Compound Name3-(5-bromo-2-nitrophenoxy)propanal
PubChem CID166167421
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name3-(5-bromo-2-nitrophenoxy)propanal
SMILESO=CCCOc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c10-7-2-3-8(11(13)14)9(6-7)15-5-1-4-12/h2-4,6H,1,5H2
InChIKeyCRDIRMVBBUYDAO-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-1-but-3-enoxy-2-nitrobenzene
CID 61374931
3-(4,5-dichloro-2-nitrophenoxy)propanal
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(E)-4-(5-bromo-2-nitrophenoxy)but-2-en-1-ol
CID 56648115
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
CID 122504329
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitrophenoxy)propanal?
The IUPAC name of 3-(5-bromo-2-nitrophenoxy)propanal (CID 166167421) is 3-(5-bromo-2-nitrophenoxy)propanal.
What is the SMILES notation for 3-(5-bromo-2-nitrophenoxy)propanal?
The canonical SMILES for 3-(5-bromo-2-nitrophenoxy)propanal is O=CCCOc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-2-nitrophenoxy)propanal?
The InChIKey is CRDIRMVBBUYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c10-7-2-3-8(11(13)14)9(6-7)15-5-1-4-12/h2-4,6H,1,5H2.
What are the key properties of 3-(5-bromo-2-nitrophenoxy)propanal?
3-(5-bromo-2-nitrophenoxy)propanal has a molecular weight of 274.07 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitrophenoxy)propanal is sourced from PubChem (CID 166167421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).