(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one

C14H12FNO3 — CID 143293516

IUPAC(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C)C(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C14H12FNO3/c1-3-13(16(18)19)9-4-10(2)14(17)11-5-7-12(15)8-6-11/h3-9H,1H2,2H3/b10-4+,13-9+
InChIKeyLSRFBRVZVDDKKN-QQZGRBJLSA-N
MW261.25 g/mol
LogP3.30
Rot. Bonds5

About (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one

(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one (PubChem CID 143293516) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one
PubChem CID143293516
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C)C(=O)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C14H12FNO3/c1-3-13(16(18)19)9-4-10(2)14(17)11-5-7-12(15)8-6-11/h3-9H,1H2,2H3/b10-4+,13-9+
InChIKeyLSRFBRVZVDDKKN-QQZGRBJLSA-N
XLogP3.30
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one (CID 143293516) is (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one is C=C/C(=C\C=C(/C)C(=O)c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one?
The InChIKey is LSRFBRVZVDDKKN-QQZGRBJLSA-N. The full InChI is InChI=1S/C14H12FNO3/c1-3-13(16(18)19)9-4-10(2)14(17)11-5-7-12(15)8-6-11/h3-9H,1H2,2H3/b10-4+,13-9+.
What are the key properties of (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one?
(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one has a molecular weight of 261.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one is sourced from PubChem (CID 143293516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).