(5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile

C14H9Cl3N2O — CID 24957205

IUPAC(5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
SMILESC/C=C1\C(C)=C(C#N)C(=O)N1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O/c1-3-12-7(2)9(6-18)14(20)19(12)13-10(16)4-8(15)5-11(13)17/h3-5H,1-2H3/b12-3+
InChIKeyPAAPSEMCOGCBIB-KGVSQERTSA-N
MW327.60 g/mol
LogP4.74
Rot. Bonds1

About (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile

(5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile (PubChem CID 24957205) has the molecular formula C14H9Cl3N2O and a molecular weight of 327.60 g/mol. Its IUPAC name is (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
PubChem CID24957205
Molecular FormulaC14H9Cl3N2O
Molecular Weight327.60 g/mol
Exact Mass325.98
IUPAC Name(5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile
SMILESC/C=C1\C(C)=C(C#N)C(=O)N1c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O/c1-3-12-7(2)9(6-18)14(20)19(12)13-10(16)4-8(15)5-11(13)17/h3-5H,1-2H3/b12-3+
InChIKeyPAAPSEMCOGCBIB-KGVSQERTSA-N
XLogP4.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The IUPAC name of (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile (CID 24957205) is (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The canonical SMILES for (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile is C/C=C1\C(C)=C(C#N)C(=O)N1c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
The InChIKey is PAAPSEMCOGCBIB-KGVSQERTSA-N. The full InChI is InChI=1S/C14H9Cl3N2O/c1-3-12-7(2)9(6-18)14(20)19(12)13-10(16)4-8(15)5-11(13)17/h3-5H,1-2H3/b12-3+.
What are the key properties of (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile?
(5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile has a molecular weight of 327.60 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethylidene-4-methyl-2-oxo-1-(2,4,6-trichlorophenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 24957205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).