2-prop-2-ynyl-1H-pyrrole-3-carbonitrile

C8H6N2 — CID 57230676

IUPAC2-prop-2-ynyl-1H-pyrrole-3-carbonitrile
SMILESC#CCc1[nH]ccc1C#N
InChIInChI=1S/C8H6N2/c1-2-3-8-7(6-9)4-5-10-8/h1,4-5,10H,3H2
InChIKeyFKMWMWHKEFAUMM-UHFFFAOYSA-N
MW130.15 g/mol
LogP1.06
Rot. Bonds1

About 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile

2-prop-2-ynyl-1H-pyrrole-3-carbonitrile (PubChem CID 57230676) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-prop-2-ynyl-1H-pyrrole-3-carbonitrile
PubChem CID57230676
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Name2-prop-2-ynyl-1H-pyrrole-3-carbonitrile
SMILESC#CCc1[nH]ccc1C#N
InChIInChI=1S/C8H6N2/c1-2-3-8-7(6-9)4-5-10-8/h1,4-5,10H,3H2
InChIKeyFKMWMWHKEFAUMM-UHFFFAOYSA-N
XLogP1.06
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-prop-2-ynyl-1H-pyrrole-2-carbonitrile
CID 57255830
2-ethynylbenzonitrile
CID 11116074
3-cyano-1H-pyrrole-2-carboxamide
CID 83668987
2-(3-formyl-1H-pyrrol-2-yl)acetonitrile
CID 55300136
3,5-dimethyl-2-prop-2-ynyl-1H-pyrrole
CID 143431777
2-(4-bromo-2-nitrophenyl)-1H-pyrrole-3-carbonitrile
CID 157023031
3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile
CID 131214023
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid
CID 130650607
6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-5-carbonitrile
CID 118939062

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile (CID 57230676) is 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile is C#CCc1[nH]ccc1C#N.
What is the InChIKey of 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile?
The InChIKey is FKMWMWHKEFAUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2/c1-2-3-8-7(6-9)4-5-10-8/h1,4-5,10H,3H2.
What are the key properties of 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile?
2-prop-2-ynyl-1H-pyrrole-3-carbonitrile has a molecular weight of 130.15 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 57230676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).