1-[(E)-4-oxopent-2-enyl]diazinan-3-one

C9H14N2O2 — CID 154980135

IUPAC1-[(E)-4-oxopent-2-enyl]diazinan-3-one
SMILESCC(=O)/C=C/CN1CCCC(=O)N1
InChIInChI=1S/C9H14N2O2/c1-8(12)4-2-6-11-7-3-5-9(13)10-11/h2,4H,3,5-7H2,1H3,(H,10,13)/b4-2+
InChIKeyGFUTYTAETWJMBU-DUXPYHPUSA-N
MW182.22 g/mol
LogP0.26
Rot. Bonds3

About 1-[(E)-4-oxopent-2-enyl]diazinan-3-one

1-[(E)-4-oxopent-2-enyl]diazinan-3-one (PubChem CID 154980135) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-[(E)-4-oxopent-2-enyl]diazinan-3-one.

Molecular Properties

Compound Name1-[(E)-4-oxopent-2-enyl]diazinan-3-one
PubChem CID154980135
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-[(E)-4-oxopent-2-enyl]diazinan-3-one
SMILESCC(=O)/C=C/CN1CCCC(=O)N1
InChIInChI=1S/C9H14N2O2/c1-8(12)4-2-6-11-7-3-5-9(13)10-11/h2,4H,3,5-7H2,1H3,(H,10,13)/b4-2+
InChIKeyGFUTYTAETWJMBU-DUXPYHPUSA-N
XLogP0.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-piperidin-1-ylpent-2-enamide
CID 172831974
(E)-N-piperidin-1-ylpent-2-enamide
CID 90151266

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-oxopent-2-enyl]diazinan-3-one?
The IUPAC name of 1-[(E)-4-oxopent-2-enyl]diazinan-3-one (CID 154980135) is 1-[(E)-4-oxopent-2-enyl]diazinan-3-one.
What is the SMILES notation for 1-[(E)-4-oxopent-2-enyl]diazinan-3-one?
The canonical SMILES for 1-[(E)-4-oxopent-2-enyl]diazinan-3-one is CC(=O)/C=C/CN1CCCC(=O)N1.
What is the InChIKey of 1-[(E)-4-oxopent-2-enyl]diazinan-3-one?
The InChIKey is GFUTYTAETWJMBU-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8(12)4-2-6-11-7-3-5-9(13)10-11/h2,4H,3,5-7H2,1H3,(H,10,13)/b4-2+.
What are the key properties of 1-[(E)-4-oxopent-2-enyl]diazinan-3-one?
1-[(E)-4-oxopent-2-enyl]diazinan-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-oxopent-2-enyl]diazinan-3-one is sourced from PubChem (CID 154980135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).