1-prop-2-ynylpyrrole

C7H7N — CID 527526

IUPAC1-prop-2-ynylpyrrole
SMILESC#CCn1cccc1
InChIInChI=1S/C7H7N/c1-2-5-8-6-3-4-7-8/h1,3-4,6-7H,5H2
InChIKeyYSCMCDMJXLRCAB-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.12
Rot. Bonds1

About 1-prop-2-ynylpyrrole

1-prop-2-ynylpyrrole (PubChem CID 527526) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 1-prop-2-ynylpyrrole.

Molecular Properties

Compound Name1-prop-2-ynylpyrrole
PubChem CID527526
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name1-prop-2-ynylpyrrole
SMILESC#CCn1cccc1
InChIInChI=1S/C7H7N/c1-2-5-8-6-3-4-7-8/h1,3-4,6-7H,5H2
InChIKeyYSCMCDMJXLRCAB-UHFFFAOYSA-N
XLogP1.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.12
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-prop-2-ynylpyrrole?
The IUPAC name of 1-prop-2-ynylpyrrole (CID 527526) is 1-prop-2-ynylpyrrole.
What is the SMILES notation for 1-prop-2-ynylpyrrole?
The canonical SMILES for 1-prop-2-ynylpyrrole is C#CCn1cccc1.
What is the InChIKey of 1-prop-2-ynylpyrrole?
The InChIKey is YSCMCDMJXLRCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-2-5-8-6-3-4-7-8/h1,3-4,6-7H,5H2.
What are the key properties of 1-prop-2-ynylpyrrole?
1-prop-2-ynylpyrrole has a molecular weight of 105.14 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylpyrrole is sourced from PubChem (CID 527526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).