5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

C11H16N2O4 — CID 91747880

IUPAC5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CCO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H16N2O4/c1-3-5-11(7(2)4-6-14)8(15)12-10(17)13-9(11)16/h3,7,14H,1,4-6H2,2H3,(H2,12,13,15,16,17)
InChIKeyHHAGSGQWTHDGEC-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.07
Rot. Bonds5

About 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 91747880) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID91747880
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCC1(C(C)CCO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H16N2O4/c1-3-5-11(7(2)4-6-14)8(15)12-10(17)13-9(11)16/h3,7,14H,1,4-6H2,2H3,(H2,12,13,15,16,17)
InChIKeyHHAGSGQWTHDGEC-UHFFFAOYSA-N
XLogP-0.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 91747880) is 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCC1(C(C)CCO)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HHAGSGQWTHDGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-5-11(7(2)4-6-14)8(15)12-10(17)13-9(11)16/h3,7,14H,1,4-6H2,2H3,(H2,12,13,15,16,17).
What are the key properties of 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 240.26 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 91747880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).