3-(2,5-difluoro-4-nitrophenoxy)propanal

C9H7F2NO4 — CID 63597616

IUPAC3-(2,5-difluoro-4-nitrophenoxy)propanal
SMILESO=CCCOc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7F2NO4/c10-6-5-9(16-3-1-2-13)7(11)4-8(6)12(14)15/h2,4-5H,1,3H2
InChIKeyBCQRFDAPMYWPQJ-UHFFFAOYSA-N
MW231.15 g/mol
LogP1.84
Rot. Bonds5

About 3-(2,5-difluoro-4-nitrophenoxy)propanal

3-(2,5-difluoro-4-nitrophenoxy)propanal (PubChem CID 63597616) has the molecular formula C9H7F2NO4 and a molecular weight of 231.15 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-nitrophenoxy)propanal.

Molecular Properties

Compound Name3-(2,5-difluoro-4-nitrophenoxy)propanal
PubChem CID63597616
Molecular FormulaC9H7F2NO4
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name3-(2,5-difluoro-4-nitrophenoxy)propanal
SMILESO=CCCOc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7F2NO4/c10-6-5-9(16-3-1-2-13)7(11)4-8(6)12(14)15/h2,4-5H,1,3H2
InChIKeyBCQRFDAPMYWPQJ-UHFFFAOYSA-N
XLogP1.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 51.84
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

1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
3-(5-bromo-2-nitrophenoxy)propanal
CID 166167421
1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
CID 63597783

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)propanal?
The IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)propanal (CID 63597616) is 3-(2,5-difluoro-4-nitrophenoxy)propanal.
What is the SMILES notation for 3-(2,5-difluoro-4-nitrophenoxy)propanal?
The canonical SMILES for 3-(2,5-difluoro-4-nitrophenoxy)propanal is O=CCCOc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-nitrophenoxy)propanal?
The InChIKey is BCQRFDAPMYWPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO4/c10-6-5-9(16-3-1-2-13)7(11)4-8(6)12(14)15/h2,4-5H,1,3H2.
What are the key properties of 3-(2,5-difluoro-4-nitrophenoxy)propanal?
3-(2,5-difluoro-4-nitrophenoxy)propanal has a molecular weight of 231.15 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-nitrophenoxy)propanal is sourced from PubChem (CID 63597616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).