4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile

C14H9Cl3N2O — CID 52947666

IUPAC4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
SMILESC=C1C(CC)=C(C#N)C(=O)N1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O/c1-3-9-7(2)19(14(20)10(9)6-18)13-11(16)4-8(15)5-12(13)17/h4-5H,2-3H2,1H3
InChIKeyREOXRXFKPFETMK-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.74
Rot. Bonds2

About 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile

4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile (PubChem CID 52947666) has the molecular formula C14H9Cl3N2O and a molecular weight of 327.60 g/mol. Its IUPAC name is 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
PubChem CID52947666
Molecular FormulaC14H9Cl3N2O
Molecular Weight327.60 g/mol
Exact Mass325.98
IUPAC Name4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
SMILESC=C1C(CC)=C(C#N)C(=O)N1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O/c1-3-9-7(2)19(14(20)10(9)6-18)13-11(16)4-8(15)5-12(13)17/h4-5H,2-3H2,1H3
InChIKeyREOXRXFKPFETMK-UHFFFAOYSA-N
XLogP4.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile (CID 52947666) is 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile is C=C1C(CC)=C(C#N)C(=O)N1c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The InChIKey is REOXRXFKPFETMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O/c1-3-9-7(2)19(14(20)10(9)6-18)13-11(16)4-8(15)5-12(13)17/h4-5H,2-3H2,1H3.
What are the key properties of 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile has a molecular weight of 327.60 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methylidene-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 52947666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).