1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile

C8H12N2 — CID 142026438

IUPAC1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(C)N1CC=CC1C#N
InChIInChI=1S/C8H12N2/c1-7(2)10-5-3-4-8(10)6-9/h3-4,7-8H,5H2,1-2H3
InChIKeyQMRQNGLYUXATKV-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.16
Rot. Bonds1

About 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile

1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 142026438) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile
PubChem CID142026438
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(C)N1CC=CC1C#N
InChIInChI=1S/C8H12N2/c1-7(2)10-5-3-4-8(10)6-9/h3-4,7-8H,5H2,1-2H3
InChIKeyQMRQNGLYUXATKV-UHFFFAOYSA-N
XLogP1.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile (CID 142026438) is 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile is CC(C)N1CC=CC1C#N.
What is the InChIKey of 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is QMRQNGLYUXATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7(2)10-5-3-4-8(10)6-9/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile?
1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 136.20 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 142026438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).