1-(4-ethynylphenyl)-2,5-dimethylpyrrole

C14H13N — CID 178022699

IUPAC1-(4-ethynylphenyl)-2,5-dimethylpyrrole
SMILESC#Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C14H13N/c1-4-13-7-9-14(10-8-13)15-11(2)5-6-12(15)3/h1,5-10H,2-3H3
InChIKeyKRXALQGYZZHHRO-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.08
Rot. Bonds1

About 1-(4-ethynylphenyl)-2,5-dimethylpyrrole

1-(4-ethynylphenyl)-2,5-dimethylpyrrole (PubChem CID 178022699) has the molecular formula C14H13N and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-2,5-dimethylpyrrole
PubChem CID178022699
Molecular FormulaC14H13N
Molecular Weight195.26 g/mol
Exact Mass195.10
IUPAC Name1-(4-ethynylphenyl)-2,5-dimethylpyrrole
SMILESC#Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C14H13N/c1-4-13-7-9-14(10-8-13)15-11(2)5-6-12(15)3/h1,5-10H,2-3H3
InChIKeyKRXALQGYZZHHRO-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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethynylphenyl)-2,4-dimethylpyrrole
CID 174905157
1-(4-bromophenyl)-2,5-dimethylpyrrole
CID 2739609
[2-(2,5-dimethylpyrrol-1-yl)-5-ethynylphenyl]methanol
CID 137399592
1-[3,5-bis(2,5-dimethylpyrrol-1-yl)phenyl]-2,5-dimethylpyrrole
CID 23399439
1-(4-ethynylphenyl)-2,2,5,5-tetramethyl-1,2,5-azadisilolidine
CID 10753796
bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 146425021
9-(4-bromophenyl)-3,6-diethynylcarbazole
CID 25185238
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
aniline;9-(4-ethynylphenyl)carbazole
CID 174583422
4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile
CID 153386757
3-(4-ethynylphenyl)-1,2-dihydrotriazole
CID 170434529
(1R,2R)-1,2-bis(4-ethynylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 166838591

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(4-ethynylphenyl)-2,5-dimethylpyrrole (CID 178022699) is 1-(4-ethynylphenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(4-ethynylphenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(4-ethynylphenyl)-2,5-dimethylpyrrole is C#Cc1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-2,5-dimethylpyrrole?
The InChIKey is KRXALQGYZZHHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N/c1-4-13-7-9-14(10-8-13)15-11(2)5-6-12(15)3/h1,5-10H,2-3H3.
What are the key properties of 1-(4-ethynylphenyl)-2,5-dimethylpyrrole?
1-(4-ethynylphenyl)-2,5-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)-2,5-dimethylpyrrole is sourced from PubChem (CID 178022699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).