3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole

C9H11N — CID 143431777

IUPAC3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole
SMILESC#CCc1[nH]c(C)cc1C
InChIInChI=1S/C9H11N/c1-4-5-9-7(2)6-8(3)10-9/h1,6,10H,5H2,2-3H3
InChIKeyNTQMZOHNRJEFGG-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.81
Rot. Bonds1

About 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole

3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole (PubChem CID 143431777) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole.

Molecular Properties

Compound Name3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole
PubChem CID143431777
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole
SMILESC#CCc1[nH]c(C)cc1C
InChIInChI=1S/C9H11N/c1-4-5-9-7(2)6-8(3)10-9/h1,6,10H,5H2,2-3H3
InChIKeyNTQMZOHNRJEFGG-UHFFFAOYSA-N
XLogP1.81
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole?
The IUPAC name of 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole (CID 143431777) is 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole.
What is the SMILES notation for 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole?
The canonical SMILES for 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole is C#CCc1[nH]c(C)cc1C.
What is the InChIKey of 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole?
The InChIKey is NTQMZOHNRJEFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-4-5-9-7(2)6-8(3)10-9/h1,6,10H,5H2,2-3H3.
What are the key properties of 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole?
3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole has a molecular weight of 133.19 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole is sourced from PubChem (CID 143431777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).