1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione

C9H12N2O2 — CID 167250267

IUPAC1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C(\C)N1CCC(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-4-7(2)11-6-5-8(12)10-9(11)13/h3-4H,1,5-6H2,2H3,(H,10,12,13)/b7-4+
InChIKeyZZIDEQNVLLGVHN-QPJJXVBHSA-N
MW180.21 g/mol
LogP1.02
Rot. Bonds2

About 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione

1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 167250267) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione
PubChem CID167250267
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C(\C)N1CCC(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-4-7(2)11-6-5-8(12)10-9(11)13/h3-4H,1,5-6H2,2H3,(H,10,12,13)/b7-4+
InChIKeyZZIDEQNVLLGVHN-QPJJXVBHSA-N
XLogP1.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione (CID 167250267) is 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione is C=C/C=C(\C)N1CCC(=O)NC1=O.
What is the InChIKey of 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is ZZIDEQNVLLGVHN-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-7(2)11-6-5-8(12)10-9(11)13/h3-4H,1,5-6H2,2H3,(H,10,12,13)/b7-4+.
What are the key properties of 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione?
1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 180.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167250267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).