5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C12H17N3O4 — CID 7460989

IUPAC5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CCO)C1=O
InChIInChI=1S/C12H17N3O4/c1-3-6-15-11(18)9(10(17)14-12(15)19)8(4-2)13-5-7-16/h3,9,16H,1,4-7H2,2H3,(H,14,17,19)/b13-8+
InChIKeyXOIZYFPZBKEUSM-MDWZMJQESA-N
MW267.28 g/mol
LogP-0.29
Rot. Bonds6

About 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7460989) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7460989
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CCO)C1=O
InChIInChI=1S/C12H17N3O4/c1-3-6-15-11(18)9(10(17)14-12(15)19)8(4-2)13-5-7-16/h3,9,16H,1,4-7H2,2H3,(H,14,17,19)/b13-8+
InChIKeyXOIZYFPZBKEUSM-MDWZMJQESA-N
XLogP-0.29
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7460989) is 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(CC)=N/CCO)C1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XOIZYFPZBKEUSM-MDWZMJQESA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-6-15-11(18)9(10(17)14-12(15)19)8(4-2)13-5-7-16/h3,9,16H,1,4-7H2,2H3,(H,14,17,19)/b13-8+.
What are the key properties of 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 267.28 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7460989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).