2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile

C19H19N3 — CID 4568360

IUPAC2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
SMILESCCc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C
InChIInChI=1S/C19H19N3/c1-5-17-8-6-7-13(2)19(17)22-14(3)9-18(15(22)4)10-16(11-20)12-21/h6-10H,5H2,1-4H3
InChIKeyJQHKVMFEXWUENY-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.40
Rot. Bonds3

About 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile

2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile (PubChem CID 4568360) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
PubChem CID4568360
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
SMILESCCc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C
InChIInChI=1S/C19H19N3/c1-5-17-8-6-7-13(2)19(17)22-14(3)9-18(15(22)4)10-16(11-20)12-21/h6-10H,5H2,1-4H3
InChIKeyJQHKVMFEXWUENY-UHFFFAOYSA-N
XLogP4.40
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 3770410
3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 23939266
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 92908149
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 92954288
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
N-(3-chloro-4-methoxyphenyl)-1-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methanimine
CID 23857582
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
3,5-dibromo-N-[(Z)-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 124531905
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18531308

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile (CID 4568360) is 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile is CCc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C.
What is the InChIKey of 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
The InChIKey is JQHKVMFEXWUENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-5-17-8-6-7-13(2)19(17)22-14(3)9-18(15(22)4)10-16(11-20)12-21/h6-10H,5H2,1-4H3.
What are the key properties of 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile has a molecular weight of 289.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 4568360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).