1-prop-2-ynylpyrrole-3-carbonitrile

C8H6N2 — CID 119082467

IUPAC1-prop-2-ynylpyrrole-3-carbonitrile
SMILESC#CCn1ccc(C#N)c1
InChIInChI=1S/C8H6N2/c1-2-4-10-5-3-8(6-9)7-10/h1,3,5,7H,4H2
InChIKeyLUNATMWZLPZZKU-UHFFFAOYSA-N
MW130.15 g/mol
LogP0.99
Rot. Bonds1

About 1-prop-2-ynylpyrrole-3-carbonitrile

1-prop-2-ynylpyrrole-3-carbonitrile (PubChem CID 119082467) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 1-prop-2-ynylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-prop-2-ynylpyrrole-3-carbonitrile
PubChem CID119082467
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Name1-prop-2-ynylpyrrole-3-carbonitrile
SMILESC#CCn1ccc(C#N)c1
InChIInChI=1S/C8H6N2/c1-2-4-10-5-3-8(6-9)7-10/h1,3,5,7H,4H2
InChIKeyLUNATMWZLPZZKU-UHFFFAOYSA-N
XLogP0.99
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-carbonitrile?
The IUPAC name of 1-prop-2-ynylpyrrole-3-carbonitrile (CID 119082467) is 1-prop-2-ynylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-prop-2-ynylpyrrole-3-carbonitrile?
The canonical SMILES for 1-prop-2-ynylpyrrole-3-carbonitrile is C#CCn1ccc(C#N)c1.
What is the InChIKey of 1-prop-2-ynylpyrrole-3-carbonitrile?
The InChIKey is LUNATMWZLPZZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2/c1-2-4-10-5-3-8(6-9)7-10/h1,3,5,7H,4H2.
What are the key properties of 1-prop-2-ynylpyrrole-3-carbonitrile?
1-prop-2-ynylpyrrole-3-carbonitrile has a molecular weight of 130.15 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylpyrrole-3-carbonitrile is sourced from PubChem (CID 119082467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).