1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione

C13H22N2O2 — CID 10799972

IUPAC1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione
SMILESC=C1CN(C(C)(C)C)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H22N2O2/c1-9-8-14(12(2,3)4)11(17)15(10(9)16)13(5,6)7/h1,8H2,2-7H3
InChIKeyXWHDROJVVRXLPC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.40
Rot. Bonds

About 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione

1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione (PubChem CID 10799972) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione
PubChem CID10799972
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione
SMILESC=C1CN(C(C)(C)C)C(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H22N2O2/c1-9-8-14(12(2,3)4)11(17)15(10(9)16)13(5,6)7/h1,8H2,2-7H3
InChIKeyXWHDROJVVRXLPC-UHFFFAOYSA-N
XLogP2.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione?
The IUPAC name of 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione (CID 10799972) is 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione?
The canonical SMILES for 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione is C=C1CN(C(C)(C)C)C(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione?
The InChIKey is XWHDROJVVRXLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9-8-14(12(2,3)4)11(17)15(10(9)16)13(5,6)7/h1,8H2,2-7H3.
What are the key properties of 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione?
1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione has a molecular weight of 238.33 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-methylidene-1,3-diazinane-2,4-dione is sourced from PubChem (CID 10799972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).