2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile

C15H9Cl2N3 — CID 945892

IUPAC2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile
SMILESCn1c(C=C(C#N)C#N)ccc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl2N3/c1-20-12(6-10(8-18)9-19)3-5-15(20)13-7-11(16)2-4-14(13)17/h2-7H,1H3
InChIKeyMTGCNSOAIHTBCC-UHFFFAOYSA-N
MW302.16 g/mol
LogP4.43
Rot. Bonds2

About 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile

2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile (PubChem CID 945892) has the molecular formula C15H9Cl2N3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile
PubChem CID945892
Molecular FormulaC15H9Cl2N3
Molecular Weight302.16 g/mol
Exact Mass301.02
IUPAC Name2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile
SMILESCn1c(C=C(C#N)C#N)ccc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl2N3/c1-20-12(6-10(8-18)9-19)3-5-15(20)13-7-11(16)2-4-14(13)17/h2-7H,1H3
InChIKeyMTGCNSOAIHTBCC-UHFFFAOYSA-N
XLogP4.43
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile (CID 945892) is 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile is Cn1c(C=C(C#N)C#N)ccc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile?
The InChIKey is MTGCNSOAIHTBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3/c1-20-12(6-10(8-18)9-19)3-5-15(20)13-7-11(16)2-4-14(13)17/h2-7H,1H3.
What are the key properties of 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile?
2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile has a molecular weight of 302.16 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 945892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).