(E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile

C12H17N3 — CID 123883749

IUPAC(E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile
SMILESCCC/C(C)=N/C(C#N)=C(/C#N)C(C)C
InChIInChI=1S/C12H17N3/c1-5-6-10(4)15-12(8-14)11(7-13)9(2)3/h9H,5-6H2,1-4H3/b12-11-,15-10+
InChIKeyJCBYQTWPUIICGQ-ZNMZFKHXSA-N
MW203.29 g/mol
LogP3.20
Rot. Bonds4

About (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile

(E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile (PubChem CID 123883749) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile
PubChem CID123883749
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name(E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile
SMILESCCC/C(C)=N/C(C#N)=C(/C#N)C(C)C
InChIInChI=1S/C12H17N3/c1-5-6-10(4)15-12(8-14)11(7-13)9(2)3/h9H,5-6H2,1-4H3/b12-11-,15-10+
InChIKeyJCBYQTWPUIICGQ-ZNMZFKHXSA-N
XLogP3.20
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile?
The IUPAC name of (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile (CID 123883749) is (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile.
What is the SMILES notation for (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile?
The canonical SMILES for (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile is CCC/C(C)=N/C(C#N)=C(/C#N)C(C)C.
What is the InChIKey of (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile?
The InChIKey is JCBYQTWPUIICGQ-ZNMZFKHXSA-N. The full InChI is InChI=1S/C12H17N3/c1-5-6-10(4)15-12(8-14)11(7-13)9(2)3/h9H,5-6H2,1-4H3/b12-11-,15-10+.
What are the key properties of (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile?
(E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile has a molecular weight of 203.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(pentan-2-ylideneamino)-3-propan-2-ylbut-2-enedinitrile is sourced from PubChem (CID 123883749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).