2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid

C7H7F3N2O3S — CID 87961891

IUPAC2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid
SMILESN#CCn1cccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H6N2.CHF3O3S/c7-3-6-8-4-1-2-5-8;2-1(3,4)8(5,6)7/h1-2,4-5H,6H2;(H,5,6,7)
InChIKeyNDUXNAGXQGWPKC-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.41
Rot. Bonds1

About 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid

2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid (PubChem CID 87961891) has the molecular formula C7H7F3N2O3S and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid
PubChem CID87961891
Molecular FormulaC7H7F3N2O3S
Molecular Weight256.21 g/mol
Exact Mass256.01
IUPAC Name2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid
SMILESN#CCn1cccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H6N2.CHF3O3S/c7-3-6-8-4-1-2-5-8;2-1(3,4)8(5,6)7/h1-2,4-5H,6H2;(H,5,6,7)
InChIKeyNDUXNAGXQGWPKC-UHFFFAOYSA-N
XLogP1.41
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid?
The IUPAC name of 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid (CID 87961891) is 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid?
The canonical SMILES for 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid is N#CCn1cccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid?
The InChIKey is NDUXNAGXQGWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2.CHF3O3S/c7-3-6-8-4-1-2-5-8;2-1(3,4)8(5,6)7/h1-2,4-5H,6H2;(H,5,6,7).
What are the key properties of 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid?
2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid has a molecular weight of 256.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylacetonitrile;trifluoromethanesulfonic acid is sourced from PubChem (CID 87961891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).