5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile

C9H11N3 — CID 86229510

IUPAC5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile
SMILESCC(C)C1=C(C#N)C(C#N)CN1
InChIInChI=1S/C9H11N3/c1-6(2)9-8(4-11)7(3-10)5-12-9/h6-7,12H,5H2,1-2H3
InChIKeyIIGCJCQSXHLRIT-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.16
Rot. Bonds1

About 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile

5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile (PubChem CID 86229510) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile
PubChem CID86229510
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile
SMILESCC(C)C1=C(C#N)C(C#N)CN1
InChIInChI=1S/C9H11N3/c1-6(2)9-8(4-11)7(3-10)5-12-9/h6-7,12H,5H2,1-2H3
InChIKeyIIGCJCQSXHLRIT-UHFFFAOYSA-N
XLogP1.16
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
The IUPAC name of 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile (CID 86229510) is 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
The canonical SMILES for 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile is CC(C)C1=C(C#N)C(C#N)CN1.
What is the InChIKey of 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
The InChIKey is IIGCJCQSXHLRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-6(2)9-8(4-11)7(3-10)5-12-9/h6-7,12H,5H2,1-2H3.
What are the key properties of 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 86229510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).