1-(4-ethynylphenyl)-2,4-dimethylpyrrole

C14H13N — CID 174905157

IUPAC1-(4-ethynylphenyl)-2,4-dimethylpyrrole
SMILESC#Cc1ccc(-n2cc(C)cc2C)cc1
InChIInChI=1S/C14H13N/c1-4-13-5-7-14(8-6-13)15-10-11(2)9-12(15)3/h1,5-10H,2-3H3
InChIKeyVBFNTZPBBQPYAQ-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.08
Rot. Bonds1

About 1-(4-ethynylphenyl)-2,4-dimethylpyrrole

1-(4-ethynylphenyl)-2,4-dimethylpyrrole (PubChem CID 174905157) has the molecular formula C14H13N and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-2,4-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-2,4-dimethylpyrrole
PubChem CID174905157
Molecular FormulaC14H13N
Molecular Weight195.26 g/mol
Exact Mass195.10
IUPAC Name1-(4-ethynylphenyl)-2,4-dimethylpyrrole
SMILESC#Cc1ccc(-n2cc(C)cc2C)cc1
InChIInChI=1S/C14H13N/c1-4-13-5-7-14(8-6-13)15-10-11(2)9-12(15)3/h1,5-10H,2-3H3
InChIKeyVBFNTZPBBQPYAQ-UHFFFAOYSA-N
XLogP3.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-2,4-dimethylpyrrole?
The IUPAC name of 1-(4-ethynylphenyl)-2,4-dimethylpyrrole (CID 174905157) is 1-(4-ethynylphenyl)-2,4-dimethylpyrrole.
What is the SMILES notation for 1-(4-ethynylphenyl)-2,4-dimethylpyrrole?
The canonical SMILES for 1-(4-ethynylphenyl)-2,4-dimethylpyrrole is C#Cc1ccc(-n2cc(C)cc2C)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-2,4-dimethylpyrrole?
The InChIKey is VBFNTZPBBQPYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N/c1-4-13-5-7-14(8-6-13)15-10-11(2)9-12(15)3/h1,5-10H,2-3H3.
What are the key properties of 1-(4-ethynylphenyl)-2,4-dimethylpyrrole?
1-(4-ethynylphenyl)-2,4-dimethylpyrrole has a molecular weight of 195.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-2,4-dimethylpyrrole is sourced from PubChem (CID 174905157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).