3-(3,4-difluoro-5-nitrophenyl)propanal

C9H7F2NO3 — CID 117306143

IUPAC3-(3,4-difluoro-5-nitrophenyl)propanal
SMILESO=CCCc1cc(F)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7F2NO3/c10-7-4-6(2-1-3-13)5-8(9(7)11)12(14)15/h3-5H,1-2H2
InChIKeyLBTDRXDPUNYTLV-UHFFFAOYSA-N
MW215.16 g/mol
LogP2.00
Rot. Bonds4

About 3-(3,4-difluoro-5-nitrophenyl)propanal

3-(3,4-difluoro-5-nitrophenyl)propanal (PubChem CID 117306143) has the molecular formula C9H7F2NO3 and a molecular weight of 215.16 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-nitrophenyl)propanal.

Molecular Properties

Compound Name3-(3,4-difluoro-5-nitrophenyl)propanal
PubChem CID117306143
Molecular FormulaC9H7F2NO3
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name3-(3,4-difluoro-5-nitrophenyl)propanal
SMILESO=CCCc1cc(F)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7F2NO3/c10-7-4-6(2-1-3-13)5-8(9(7)11)12(14)15/h3-5H,1-2H2
InChIKeyLBTDRXDPUNYTLV-UHFFFAOYSA-N
XLogP2.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-difluoro-5-nitrophenyl)propan-2-one
CID 117306145
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
2-(3,4,5-trifluorophenyl)acetaldehyde
CID 53403555
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
CID 130894669
3-(4-bromo-3-chloro-5-fluorophenyl)propanal
CID 117418227
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine
CID 117357181
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
3-(3-fluoro-4-sulfanylphenyl)propanal
CID 130955685
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-5-nitrophenyl)propanal?
The IUPAC name of 3-(3,4-difluoro-5-nitrophenyl)propanal (CID 117306143) is 3-(3,4-difluoro-5-nitrophenyl)propanal.
What is the SMILES notation for 3-(3,4-difluoro-5-nitrophenyl)propanal?
The canonical SMILES for 3-(3,4-difluoro-5-nitrophenyl)propanal is O=CCCc1cc(F)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,4-difluoro-5-nitrophenyl)propanal?
The InChIKey is LBTDRXDPUNYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c10-7-4-6(2-1-3-13)5-8(9(7)11)12(14)15/h3-5H,1-2H2.
What are the key properties of 3-(3,4-difluoro-5-nitrophenyl)propanal?
3-(3,4-difluoro-5-nitrophenyl)propanal has a molecular weight of 215.16 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-nitrophenyl)propanal is sourced from PubChem (CID 117306143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).