2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile

C13H11FN2O2 — CID 135408300

IUPAC2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile
SMILESCC(=O)C(/C=N/c1cccc(F)c1C#N)=C(\C)O
InChIInChI=1S/C13H11FN2O2/c1-8(17)11(9(2)18)7-16-13-5-3-4-12(14)10(13)6-15/h3-5,7,17H,1-2H3/b11-8+,16-7+
InChIKeyRJQBTJBBXLTVNT-OETHFMPKSA-N
MW246.24 g/mol
LogP2.82
Rot. Bonds3

About 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile

2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile (PubChem CID 135408300) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile
PubChem CID135408300
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile
SMILESCC(=O)C(/C=N/c1cccc(F)c1C#N)=C(\C)O
InChIInChI=1S/C13H11FN2O2/c1-8(17)11(9(2)18)7-16-13-5-3-4-12(14)10(13)6-15/h3-5,7,17H,1-2H3/b11-8+,16-7+
InChIKeyRJQBTJBBXLTVNT-OETHFMPKSA-N
XLogP2.82
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile (CID 135408300) is 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile is CC(=O)C(/C=N/c1cccc(F)c1C#N)=C(\C)O.
What is the InChIKey of 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile?
The InChIKey is RJQBTJBBXLTVNT-OETHFMPKSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-8(17)11(9(2)18)7-16-13-5-3-4-12(14)10(13)6-15/h3-5,7,17H,1-2H3/b11-8+,16-7+.
What are the key properties of 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile?
2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile has a molecular weight of 246.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 135408300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).