(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C13H21N3O — CID 178181708

IUPAC(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESC/C(C#N)=C\C(C)N1CCN(C2COC2)CC1
InChIInChI=1S/C13H21N3O/c1-11(8-14)7-12(2)15-3-5-16(6-4-15)13-9-17-10-13/h7,12-13H,3-6,9-10H2,1-2H3/b11-7+
InChIKeyLVMVOJUQBKIWKV-YRNVUSSQSA-N
MW235.33 g/mol
LogP0.86
Rot. Bonds3

About (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 178181708) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID178181708
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESC/C(C#N)=C\C(C)N1CCN(C2COC2)CC1
InChIInChI=1S/C13H21N3O/c1-11(8-14)7-12(2)15-3-5-16(6-4-15)13-9-17-10-13/h7,12-13H,3-6,9-10H2,1-2H3/b11-7+
InChIKeyLVMVOJUQBKIWKV-YRNVUSSQSA-N
XLogP0.86
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 178181708) is (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is C/C(C#N)=C\C(C)N1CCN(C2COC2)CC1.
What is the InChIKey of (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is LVMVOJUQBKIWKV-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(8-14)7-12(2)15-3-5-16(6-4-15)13-9-17-10-13/h7,12-13H,3-6,9-10H2,1-2H3/b11-7+.
What are the key properties of (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 235.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 178181708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).