3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile

C8H5BrN2 — CID 174297516

IUPAC3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile
SMILESC#CCn1ccc(Br)c1C#N
InChIInChI=1S/C8H5BrN2/c1-2-4-11-5-3-7(9)8(11)6-10/h1,3,5H,4H2
InChIKeyQTRHWQYYLQHKAI-UHFFFAOYSA-N
MW209.05 g/mol
LogP1.76
Rot. Bonds1

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

3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile (PubChem CID 174297516) has the molecular formula C8H5BrN2 and a molecular weight of 209.05 g/mol. Its IUPAC name is 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile
PubChem CID174297516
Molecular FormulaC8H5BrN2
Molecular Weight209.05 g/mol
Exact Mass207.96
IUPAC Name3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile
SMILESC#CCn1ccc(Br)c1C#N
InChIInChI=1S/C8H5BrN2/c1-2-4-11-5-3-7(9)8(11)6-10/h1,3,5H,4H2
InChIKeyQTRHWQYYLQHKAI-UHFFFAOYSA-N
XLogP1.76
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 51.76
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 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile?
The IUPAC name of 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile (CID 174297516) is 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile.
What is the SMILES notation for 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile?
The canonical SMILES for 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile is C#CCn1ccc(Br)c1C#N.
What is the InChIKey of 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile?
The InChIKey is QTRHWQYYLQHKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2/c1-2-4-11-5-3-7(9)8(11)6-10/h1,3,5H,4H2.
What are the key properties of 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile?
3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile has a molecular weight of 209.05 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile is sourced from PubChem (CID 174297516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).