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

C8H6N2 — CID 57255830

IUPAC3-prop-2-ynyl-1H-pyrrole-2-carbonitrile
SMILESC#CCc1cc[nH]c1C#N
InChIInChI=1S/C8H6N2/c1-2-3-7-4-5-10-8(7)6-9/h1,4-5,10H,3H2
InChIKeyGANVNUNZYLIQLO-UHFFFAOYSA-N
MW130.15 g/mol
LogP1.06
Rot. Bonds1

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

3-prop-2-ynyl-1H-pyrrole-2-carbonitrile (PubChem CID 57255830) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-prop-2-ynyl-1H-pyrrole-2-carbonitrile
PubChem CID57255830
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Name3-prop-2-ynyl-1H-pyrrole-2-carbonitrile
SMILESC#CCc1cc[nH]c1C#N
InChIInChI=1S/C8H6N2/c1-2-3-7-4-5-10-8(7)6-9/h1,4-5,10H,3H2
InChIKeyGANVNUNZYLIQLO-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'}

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Related Compounds

3-(2-hydroxyethyl)-1H-pyrrole-2-carbonitrile
CID 70370001
2-prop-2-ynyl-1H-pyrrole-3-carbonitrile
CID 57230676
3-hydroxy-4-sulfanylidene-1H-pyridine-2-carbonitrile
CID 131117117
2-prop-2-ynyl-1H-pyrrole
CID 12008703
3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 119017841
2-prop-2-ynylphenol
CID 11658299
3-[(1S)-1-amino-3-hydroxypropyl]-1H-pyrrole-2-carbonitrile
CID 130664887
1,2,3-trimethyl-4-prop-2-ynylbenzene
CID 91806221
2-[3-(difluoromethyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 130097132
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
2-[3-(4-fluorophenyl)-2-oxo-1H-pyridin-4-yl]acetonitrile
CID 131869901
2-methyl-3-prop-2-ynylphenol
CID 141003345

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile (CID 57255830) is 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile is C#CCc1cc[nH]c1C#N.
What is the InChIKey of 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile?
The InChIKey is GANVNUNZYLIQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2/c1-2-3-7-4-5-10-8(7)6-9/h1,4-5,10H,3H2.
What are the key properties of 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile?
3-prop-2-ynyl-1H-pyrrole-2-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 3-prop-2-ynyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 57255830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).