(3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate

C16H15FN2O2 — CID 122541926

IUPAC(3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate
SMILES[H]/N=C(/Oc1cc(F)cc(C#N)c1)C1=C(/C(O)=C\C)CCC1
InChIInChI=1S/C16H15FN2O2/c1-2-15(20)13-4-3-5-14(13)16(19)21-12-7-10(9-18)6-11(17)8-12/h2,6-8,19-20H,3-5H2,1H3/b15-2+,19-16+
InChIKeyUTULIYZQSWGISO-VDUOIVNYSA-N
MW286.31 g/mol
LogP4.00
Rot. Bonds3

About (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate

(3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate (PubChem CID 122541926) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate.

Molecular Properties

Compound Name(3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate
PubChem CID122541926
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name(3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate
SMILES[H]/N=C(/Oc1cc(F)cc(C#N)c1)C1=C(/C(O)=C\C)CCC1
InChIInChI=1S/C16H15FN2O2/c1-2-15(20)13-4-3-5-14(13)16(19)21-12-7-10(9-18)6-11(17)8-12/h2,6-8,19-20H,3-5H2,1H3/b15-2+,19-16+
InChIKeyUTULIYZQSWGISO-VDUOIVNYSA-N
XLogP4.00
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.00
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-(2-methylprop-2-enoxy)benzonitrile
CID 130568488
(3-cyano-5-fluorophenoxy)boronic acid
CID 142793268
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-fluoro-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
CID 102818056
3-(1-cyanoethoxy)-5-fluorobenzonitrile
CID 130568484
5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile
CID 142872958
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962
5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile;methylcyclopropane
CID 142872957
3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
CID 102818047
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile
CID 102817925

Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate?
The IUPAC name of (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate (CID 122541926) is (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate.
What is the SMILES notation for (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate?
The canonical SMILES for (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate is [H]/N=C(/Oc1cc(F)cc(C#N)c1)C1=C(/C(O)=C\C)CCC1.
What is the InChIKey of (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate?
The InChIKey is UTULIYZQSWGISO-VDUOIVNYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-2-15(20)13-4-3-5-14(13)16(19)21-12-7-10(9-18)6-11(17)8-12/h2,6-8,19-20H,3-5H2,1H3/b15-2+,19-16+.
What are the key properties of (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate?
(3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate has a molecular weight of 286.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-fluorophenyl) 2-[(E)-1-hydroxyprop-1-enyl]cyclopentene-1-carboximidate is sourced from PubChem (CID 122541926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).