2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile

C11H13N3 — CID 20734620

IUPAC2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile
SMILESCCN1CCC/C1=C/C=C(C#N)C#N
InChIInChI=1S/C11H13N3/c1-2-14-7-3-4-11(14)6-5-10(8-12)9-13/h5-6H,2-4,7H2,1H3/b11-6-
InChIKeyPQXAJTBEDJDEEH-WDZFZDKYSA-N
MW187.25 g/mol
LogP1.96
Rot. Bonds2

About 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile

2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile (PubChem CID 20734620) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile
PubChem CID20734620
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile
SMILESCCN1CCC/C1=C/C=C(C#N)C#N
InChIInChI=1S/C11H13N3/c1-2-14-7-3-4-11(14)6-5-10(8-12)9-13/h5-6H,2-4,7H2,1H3/b11-6-
InChIKeyPQXAJTBEDJDEEH-WDZFZDKYSA-N
XLogP1.96
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile (CID 20734620) is 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile is CCN1CCC/C1=C/C=C(C#N)C#N.
What is the InChIKey of 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile?
The InChIKey is PQXAJTBEDJDEEH-WDZFZDKYSA-N. The full InChI is InChI=1S/C11H13N3/c1-2-14-7-3-4-11(14)6-5-10(8-12)9-13/h5-6H,2-4,7H2,1H3/b11-6-.
What are the key properties of 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile?
2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile has a molecular weight of 187.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile is sourced from PubChem (CID 20734620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).