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

C18H17N3 — CID 3770410

IUPAC2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
SMILESCc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C
InChIInChI=1S/C18H17N3/c1-12-6-5-7-13(2)18(12)21-14(3)8-17(15(21)4)9-16(10-19)11-20/h5-9H,1-4H3
InChIKeyTYJARPFEJWLHGF-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.14
Rot. Bonds2

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

2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile (PubChem CID 3770410) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
PubChem CID3770410
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
SMILESCc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C
InChIInChI=1S/C18H17N3/c1-12-6-5-7-13(2)18(12)21-14(3)8-17(15(21)4)9-16(10-19)11-20/h5-9H,1-4H3
InChIKeyTYJARPFEJWLHGF-UHFFFAOYSA-N
XLogP4.14
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.14
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-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 4568360
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
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
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
2-[(2,3-dimethylphenyl)methylidene]propanedinitrile
CID 130159320
(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 39368318
3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3525897
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 92954288

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile (CID 3770410) is 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile is Cc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C.
What is the InChIKey of 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
The InChIKey is TYJARPFEJWLHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-12-6-5-7-13(2)18(12)21-14(3)8-17(15(21)4)9-16(10-19)11-20/h5-9H,1-4H3.
What are the key properties of 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile?
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile has a molecular weight of 275.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 3770410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).