2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole

C16H16N2 — CID 2740986

IUPAC2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole
SMILESCc1ccc(C)n1-c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H16N2/c1-13-5-6-14(2)18(13)16-9-7-15(8-10-16)17-11-3-4-12-17/h3-12H,1-2H3
InChIKeySWHLKOYIOILKSU-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.88
Rot. Bonds2

About 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole

2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole (PubChem CID 2740986) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole
PubChem CID2740986
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole
SMILESCc1ccc(C)n1-c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H16N2/c1-13-5-6-14(2)18(13)16-9-7-15(8-10-16)17-11-3-4-12-17/h3-12H,1-2H3
InChIKeySWHLKOYIOILKSU-UHFFFAOYSA-N
XLogP3.88
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole?
The IUPAC name of 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole (CID 2740986) is 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole?
The canonical SMILES for 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole is Cc1ccc(C)n1-c1ccc(-n2cccc2)cc1.
What is the InChIKey of 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole?
The InChIKey is SWHLKOYIOILKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-13-5-6-14(2)18(13)16-9-7-15(8-10-16)17-11-3-4-12-17/h3-12H,1-2H3.
What are the key properties of 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole?
2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole has a molecular weight of 236.32 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(4-pyrrol-1-ylphenyl)pyrrole is sourced from PubChem (CID 2740986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).