2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile

C17H15N3 — CID 829389

IUPAC2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile
SMILESCc1cccc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1
InChIInChI=1S/C17H15N3/c1-12-5-4-6-17(7-12)20-13(2)8-16(14(20)3)9-15(10-18)11-19/h4-9H,1-3H3
InChIKeyPCAFKTMETIOXKS-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.83
Rot. Bonds2

About 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile

2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile (PubChem CID 829389) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile
PubChem CID829389
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile
SMILESCc1cccc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1
InChIInChI=1S/C17H15N3/c1-12-5-4-6-17(7-12)20-13(2)8-16(14(20)3)9-15(10-18)11-19/h4-9H,1-3H3
InChIKeyPCAFKTMETIOXKS-UHFFFAOYSA-N
XLogP3.83
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile (CID 829389) is 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile is Cc1cccc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1.
What is the InChIKey of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile?
The InChIKey is PCAFKTMETIOXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3/c1-12-5-4-6-17(7-12)20-13(2)8-16(14(20)3)9-15(10-18)11-19/h4-9H,1-3H3.
What are the key properties of 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile?
2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile has a molecular weight of 261.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 829389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).