[(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate

C13H14FNO4 — CID 6150023

IUPAC[(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate
SMILESCC(=O)OCCC/C(=C\c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H14FNO4/c1-10(16)19-8-2-3-13(15(17)18)9-11-4-6-12(14)7-5-11/h4-7,9H,2-3,8H2,1H3/b13-9+
InChIKeyCJNPRAJYYOIDOT-UKTHLTGXSA-N
MW267.26 g/mol
LogP2.79
Rot. Bonds6

About [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate

[(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate (PubChem CID 6150023) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate
PubChem CID6150023
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name[(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate
SMILESCC(=O)OCCC/C(=C\c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H14FNO4/c1-10(16)19-8-2-3-13(15(17)18)9-11-4-6-12(14)7-5-11/h4-7,9H,2-3,8H2,1H3/b13-9+
InChIKeyCJNPRAJYYOIDOT-UKTHLTGXSA-N
XLogP2.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate?
The IUPAC name of [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate (CID 6150023) is [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate.
What is the SMILES notation for [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate?
The canonical SMILES for [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate is CC(=O)OCCC/C(=C\c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate?
The InChIKey is CJNPRAJYYOIDOT-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-10(16)19-8-2-3-13(15(17)18)9-11-4-6-12(14)7-5-11/h4-7,9H,2-3,8H2,1H3/b13-9+.
What are the key properties of [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate?
[(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate has a molecular weight of 267.26 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(4-fluorophenyl)-4-nitropent-4-enyl] acetate is sourced from PubChem (CID 6150023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).