methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate

C12H12FNO4 — CID 167529408

IUPACmethyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate
SMILESCOC(=O)CC/C(=C\c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12FNO4/c1-18-12(15)7-6-11(14(16)17)8-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyQQLVLLUPAKDLGQ-DHZHZOJOSA-N
MW253.23 g/mol
LogP2.40
Rot. Bonds5

About methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate

methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate (PubChem CID 167529408) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate
PubChem CID167529408
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate
SMILESCOC(=O)CC/C(=C\c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12FNO4/c1-18-12(15)7-6-11(14(16)17)8-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyQQLVLLUPAKDLGQ-DHZHZOJOSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate?
The IUPAC name of methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate (CID 167529408) is methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate.
What is the SMILES notation for methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate?
The canonical SMILES for methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate is COC(=O)CC/C(=C\c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate?
The InChIKey is QQLVLLUPAKDLGQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-18-12(15)7-6-11(14(16)17)8-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3/b11-8+.
What are the key properties of methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate?
methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate has a molecular weight of 253.23 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(4-fluorophenyl)-4-nitropent-4-enoate is sourced from PubChem (CID 167529408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).