1-(cyanomethyl)pyrrole-2-carbonitrile

C7H5N3 — CID 19767449

IUPAC1-(cyanomethyl)pyrrole-2-carbonitrile
SMILESN#CCn1cccc1C#N
InChIInChI=1S/C7H5N3/c8-3-5-10-4-1-2-7(10)6-9/h1-2,4H,5H2
InChIKeyXQJVHYFEHRBWRI-UHFFFAOYSA-N
MW131.14 g/mol
LogP0.88
Rot. Bonds1

About 1-(cyanomethyl)pyrrole-2-carbonitrile

1-(cyanomethyl)pyrrole-2-carbonitrile (PubChem CID 19767449) has the molecular formula C7H5N3 and a molecular weight of 131.14 g/mol. Its IUPAC name is 1-(cyanomethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)pyrrole-2-carbonitrile
PubChem CID19767449
Molecular FormulaC7H5N3
Molecular Weight131.14 g/mol
Exact Mass131.05
IUPAC Name1-(cyanomethyl)pyrrole-2-carbonitrile
SMILESN#CCn1cccc1C#N
InChIInChI=1S/C7H5N3/c8-3-5-10-4-1-2-7(10)6-9/h1-2,4H,5H2
InChIKeyXQJVHYFEHRBWRI-UHFFFAOYSA-N
XLogP0.88
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(cyanomethyl)pyrrole-2-carbonitrile (CID 19767449) is 1-(cyanomethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)pyrrole-2-carbonitrile is N#CCn1cccc1C#N.
What is the InChIKey of 1-(cyanomethyl)pyrrole-2-carbonitrile?
The InChIKey is XQJVHYFEHRBWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3/c8-3-5-10-4-1-2-7(10)6-9/h1-2,4H,5H2.
What are the key properties of 1-(cyanomethyl)pyrrole-2-carbonitrile?
1-(cyanomethyl)pyrrole-2-carbonitrile has a molecular weight of 131.14 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 19767449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).