4-(2-fluoro-5-nitrophenyl)but-3-enal

C10H8FNO3 — CID 170482262

IUPAC4-(2-fluoro-5-nitrophenyl)but-3-enal
SMILESO=CCC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H8FNO3/c11-10-5-4-9(12(14)15)7-8(10)3-1-2-6-13/h1,3-7H,2H2
InChIKeyKKEFZUCABYRRLL-UHFFFAOYSA-N
MW209.18 g/mol
LogP2.34
Rot. Bonds4

About 4-(2-fluoro-5-nitrophenyl)but-3-enal

4-(2-fluoro-5-nitrophenyl)but-3-enal (PubChem CID 170482262) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 4-(2-fluoro-5-nitrophenyl)but-3-enal.

Molecular Properties

Compound Name4-(2-fluoro-5-nitrophenyl)but-3-enal
PubChem CID170482262
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name4-(2-fluoro-5-nitrophenyl)but-3-enal
SMILESO=CCC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H8FNO3/c11-10-5-4-9(12(14)15)7-8(10)3-1-2-6-13/h1,3-7H,2H2
InChIKeyKKEFZUCABYRRLL-UHFFFAOYSA-N
XLogP2.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 52.34
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

m-(Trifluoromethyl)nitrobenzene
CID 7386
4-Nitrocinnamaldehyde
CID 5354135
5-(4-Nitrophenyl)-2,4-pentadienal
CID 6433340
2-Nitrocinnamaldehyde
CID 5367122
3-Nitrostyrene
CID 68514
Benzene, 1-fluoro-2-methyl-4-nitro-
CID 68001
4-Fluoro-3-nitrotoluene
CID 136287
4-(3-Nitrophenyl)but-3-en-2-one
CID 5374502
4-Fluoro-3-nitrobenzaldehyde
CID 598129
2-Fluoro-5-nitrobenzaldehyde
CID 2734770
2-Fluoro-3-nitrobenzaldehyde
CID 10487325
2-Fluoro-1,3-dimethyl-5-nitrobenzene
CID 11367232

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-nitrophenyl)but-3-enal?
The IUPAC name of 4-(2-fluoro-5-nitrophenyl)but-3-enal (CID 170482262) is 4-(2-fluoro-5-nitrophenyl)but-3-enal.
What is the SMILES notation for 4-(2-fluoro-5-nitrophenyl)but-3-enal?
The canonical SMILES for 4-(2-fluoro-5-nitrophenyl)but-3-enal is O=CCC=Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 4-(2-fluoro-5-nitrophenyl)but-3-enal?
The InChIKey is KKEFZUCABYRRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c11-10-5-4-9(12(14)15)7-8(10)3-1-2-6-13/h1,3-7H,2H2.
What are the key properties of 4-(2-fluoro-5-nitrophenyl)but-3-enal?
4-(2-fluoro-5-nitrophenyl)but-3-enal has a molecular weight of 209.18 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-nitrophenyl)but-3-enal is sourced from PubChem (CID 170482262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).