(4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one

C7H7FO2 — CID 169195847

IUPAC(4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one
SMILESO=C1C=C/C(=C\O)C(F)C1
InChIInChI=1S/C7H7FO2/c8-7-3-6(10)2-1-5(7)4-9/h1-2,4,7,9H,3H2/b5-4+
InChIKeyNLQAXHUEOPBHSI-SNAWJCMRSA-N
MW142.13 g/mol
LogP1.30
Rot. Bonds

About (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one

(4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one (PubChem CID 169195847) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one
PubChem CID169195847
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name(4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one
SMILESO=C1C=C/C(=C\O)C(F)C1
InChIInChI=1S/C7H7FO2/c8-7-3-6(10)2-1-5(7)4-9/h1-2,4,7,9H,3H2/b5-4+
InChIKeyNLQAXHUEOPBHSI-SNAWJCMRSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one?
The IUPAC name of (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one (CID 169195847) is (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one.
What is the SMILES notation for (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one?
The canonical SMILES for (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one is O=C1C=C/C(=C\O)C(F)C1.
What is the InChIKey of (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one?
The InChIKey is NLQAXHUEOPBHSI-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H7FO2/c8-7-3-6(10)2-1-5(7)4-9/h1-2,4,7,9H,3H2/b5-4+.
What are the key properties of (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one?
(4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one has a molecular weight of 142.13 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-fluoro-4-(hydroxymethylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 169195847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).