(E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile

C11H16N2 — CID 10942995

IUPAC(E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile
SMILESCCC(/C=C/C#N)=C\N1CCCC1
InChIInChI=1S/C11H16N2/c1-2-11(6-5-7-12)10-13-8-3-4-9-13/h5-6,10H,2-4,8-9H2,1H3/b6-5+,11-10+
InChIKeyIJPDHDSEDLFBHH-RINXSNKBSA-N
MW176.26 g/mol
LogP2.46
Rot. Bonds3

About (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile

(E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile (PubChem CID 10942995) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile.

Molecular Properties

Compound Name(E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile
PubChem CID10942995
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile
SMILESCCC(/C=C/C#N)=C\N1CCCC1
InChIInChI=1S/C11H16N2/c1-2-11(6-5-7-12)10-13-8-3-4-9-13/h5-6,10H,2-4,8-9H2,1H3/b6-5+,11-10+
InChIKeyIJPDHDSEDLFBHH-RINXSNKBSA-N
XLogP2.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile?
The IUPAC name of (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile (CID 10942995) is (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile.
What is the SMILES notation for (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile?
The canonical SMILES for (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile is CCC(/C=C/C#N)=C\N1CCCC1.
What is the InChIKey of (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile?
The InChIKey is IJPDHDSEDLFBHH-RINXSNKBSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-11(6-5-7-12)10-13-8-3-4-9-13/h5-6,10H,2-4,8-9H2,1H3/b6-5+,11-10+.
What are the key properties of (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile?
(E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile has a molecular weight of 176.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(pyrrolidin-1-ylmethylidene)hex-2-enenitrile is sourced from PubChem (CID 10942995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).