1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile

C8H8N2O — CID 130493195

IUPAC1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1C[C@H]1CO1
InChIInChI=1S/C8H8N2O/c9-4-7-2-1-3-10(7)5-8-6-11-8/h1-3,8H,5-6H2/t8-/m0/s1
InChIKeyFTYLTRRMRWLSLA-QMMMGPOBSA-N
MW148.16 g/mol
LogP0.76
Rot. Bonds2

About 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile

1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 130493195) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile
PubChem CID130493195
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1C[C@H]1CO1
InChIInChI=1S/C8H8N2O/c9-4-7-2-1-3-10(7)5-8-6-11-8/h1-3,8H,5-6H2/t8-/m0/s1
InChIKeyFTYLTRRMRWLSLA-QMMMGPOBSA-N
XLogP0.76
TPSA41.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile (CID 130493195) is 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile is N#Cc1cccn1C[C@H]1CO1.
What is the InChIKey of 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is FTYLTRRMRWLSLA-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H8N2O/c9-4-7-2-1-3-10(7)5-8-6-11-8/h1-3,8H,5-6H2/t8-/m0/s1.
What are the key properties of 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile?
1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 148.16 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 130493195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).