2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile

C11H13N3 — CID 5362944

IUPAC2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile
SMILESCC(/C=C1\CCCN1C)=C(C#N)C#N
InChIInChI=1S/C11H13N3/c1-9(10(7-12)8-13)6-11-4-3-5-14(11)2/h6H,3-5H2,1-2H3/b11-6+
InChIKeyCOWPUARKEHKOHH-IZZDOVSWSA-N
MW187.25 g/mol
LogP1.96
Rot. Bonds1

About 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile

2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile (PubChem CID 5362944) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile
PubChem CID5362944
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile
SMILESCC(/C=C1\CCCN1C)=C(C#N)C#N
InChIInChI=1S/C11H13N3/c1-9(10(7-12)8-13)6-11-4-3-5-14(11)2/h6H,3-5H2,1-2H3/b11-6+
InChIKeyCOWPUARKEHKOHH-IZZDOVSWSA-N
XLogP1.96
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile (CID 5362944) is 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile is CC(/C=C1\CCCN1C)=C(C#N)C#N.
What is the InChIKey of 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile?
The InChIKey is COWPUARKEHKOHH-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H13N3/c1-9(10(7-12)8-13)6-11-4-3-5-14(11)2/h6H,3-5H2,1-2H3/b11-6+.
What are the key properties of 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile?
2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile has a molecular weight of 187.25 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]propanedinitrile is sourced from PubChem (CID 5362944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).