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

C8H5BrN2 — CID 174293956

IUPAC2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile
SMILESC#CCn1ccc(C#N)c1Br
InChIInChI=1S/C8H5BrN2/c1-2-4-11-5-3-7(6-10)8(11)9/h1,3,5H,4H2
InChIKeyUQXUFBCOJRMBGY-UHFFFAOYSA-N
MW209.05 g/mol
LogP1.76
Rot. Bonds1

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

2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile (PubChem CID 174293956) has the molecular formula C8H5BrN2 and a molecular weight of 209.05 g/mol. Its IUPAC name is 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile
PubChem CID174293956
Molecular FormulaC8H5BrN2
Molecular Weight209.05 g/mol
Exact Mass207.96
IUPAC Name2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile
SMILESC#CCn1ccc(C#N)c1Br
InChIInChI=1S/C8H5BrN2/c1-2-4-11-5-3-7(6-10)8(11)9/h1,3,5H,4H2
InChIKeyUQXUFBCOJRMBGY-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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Related Compounds

3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile
CID 174297516
3-methyl-1-prop-2-ynylpyrrole-2-carbonitrile
CID 21278490
2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid
CID 82902412
4-(cyanomethyl)-1-prop-2-ynylpyrrole-3-carbonitrile
CID 88647092
1-prop-2-ynylpyrrole-3-carbonitrile
CID 119082467
2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82147056
trans-(2-cyano-1-prop-2-ynylpyrrol-3-yl)methyl (1R,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54368020
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
7-ethyl-1-prop-2-ynylindole
CID 116618856
1-pent-4-ynylindole-4-carbonitrile
CID 107918825
(1-prop-2-ynylpyrrol-2-yl)methanol
CID 21278473
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile?
The IUPAC name of 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile (CID 174293956) is 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile?
The canonical SMILES for 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile is C#CCn1ccc(C#N)c1Br.
What is the InChIKey of 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile?
The InChIKey is UQXUFBCOJRMBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2/c1-2-4-11-5-3-7(6-10)8(11)9/h1,3,5H,4H2.
What are the key properties of 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile?
2-bromo-1-prop-2-ynylpyrrole-3-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 2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile is sourced from PubChem (CID 174293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).