3-(4-fluorophenyl)-4-nitrobutanal

C10H10FNO3 — CID 75307437

IUPAC3-(4-fluorophenyl)-4-nitrobutanal
SMILESO=CCC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H10FNO3/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15/h1-4,6,9H,5,7H2
InChIKeyIKFPPLCXBPYKSW-UHFFFAOYSA-N
MW211.19 g/mol
LogP1.77
Rot. Bonds5

About 3-(4-fluorophenyl)-4-nitrobutanal

3-(4-fluorophenyl)-4-nitrobutanal (PubChem CID 75307437) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-nitrobutanal.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-nitrobutanal
PubChem CID75307437
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name3-(4-fluorophenyl)-4-nitrobutanal
SMILESO=CCC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H10FNO3/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15/h1-4,6,9H,5,7H2
InChIKeyIKFPPLCXBPYKSW-UHFFFAOYSA-N
XLogP1.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-nitrobutanal?
The IUPAC name of 3-(4-fluorophenyl)-4-nitrobutanal (CID 75307437) is 3-(4-fluorophenyl)-4-nitrobutanal.
What is the SMILES notation for 3-(4-fluorophenyl)-4-nitrobutanal?
The canonical SMILES for 3-(4-fluorophenyl)-4-nitrobutanal is O=CCC(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-nitrobutanal?
The InChIKey is IKFPPLCXBPYKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15/h1-4,6,9H,5,7H2.
What are the key properties of 3-(4-fluorophenyl)-4-nitrobutanal?
3-(4-fluorophenyl)-4-nitrobutanal has a molecular weight of 211.19 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-nitrobutanal is sourced from PubChem (CID 75307437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).