4-ethynyl-3,5-dimethyl-2H-pyrrole

C8H9N — CID 90830709

IUPAC4-ethynyl-3,5-dimethyl-2H-pyrrole
SMILESC#CC1=C(C)CN=C1C
InChIInChI=1S/C8H9N/c1-4-8-6(2)5-9-7(8)3/h1H,5H2,2-3H3
InChIKeyXNVVLBKHOIPHQR-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.41
Rot. Bonds

About 4-ethynyl-3,5-dimethyl-2H-pyrrole

4-ethynyl-3,5-dimethyl-2H-pyrrole (PubChem CID 90830709) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 4-ethynyl-3,5-dimethyl-2H-pyrrole.

Molecular Properties

Compound Name4-ethynyl-3,5-dimethyl-2H-pyrrole
PubChem CID90830709
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name4-ethynyl-3,5-dimethyl-2H-pyrrole
SMILESC#CC1=C(C)CN=C1C
InChIInChI=1S/C8H9N/c1-4-8-6(2)5-9-7(8)3/h1H,5H2,2-3H3
InChIKeyXNVVLBKHOIPHQR-UHFFFAOYSA-N
XLogP1.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.41
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 4-ethynyl-3,5-dimethyl-2H-pyrrole?
The IUPAC name of 4-ethynyl-3,5-dimethyl-2H-pyrrole (CID 90830709) is 4-ethynyl-3,5-dimethyl-2H-pyrrole.
What is the SMILES notation for 4-ethynyl-3,5-dimethyl-2H-pyrrole?
The canonical SMILES for 4-ethynyl-3,5-dimethyl-2H-pyrrole is C#CC1=C(C)CN=C1C.
What is the InChIKey of 4-ethynyl-3,5-dimethyl-2H-pyrrole?
The InChIKey is XNVVLBKHOIPHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-4-8-6(2)5-9-7(8)3/h1H,5H2,2-3H3.
What are the key properties of 4-ethynyl-3,5-dimethyl-2H-pyrrole?
4-ethynyl-3,5-dimethyl-2H-pyrrole has a molecular weight of 119.17 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3,5-dimethyl-2H-pyrrole is sourced from PubChem (CID 90830709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).