(5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione

C9H15ClN2O2 — CID 720708

IUPAC(5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione
SMILESC[C@H]1NC(=O)N(C(C)(C)C)C(=O)[C@@H]1Cl
InChIInChI=1S/C9H15ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h5-6H,1-4H3,(H,11,14)/t5-,6-/m1/s1
InChIKeyCUHLYCUCQYKUPZ-PHDIDXHHSA-N
MW218.68 g/mol
LogP1.33
Rot. Bonds

About (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione

(5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione (PubChem CID 720708) has the molecular formula C9H15ClN2O2 and a molecular weight of 218.68 g/mol. Its IUPAC name is (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione
PubChem CID720708
Molecular FormulaC9H15ClN2O2
Molecular Weight218.68 g/mol
Exact Mass218.08
IUPAC Name(5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione
SMILESC[C@H]1NC(=O)N(C(C)(C)C)C(=O)[C@@H]1Cl
InChIInChI=1S/C9H15ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h5-6H,1-4H3,(H,11,14)/t5-,6-/m1/s1
InChIKeyCUHLYCUCQYKUPZ-PHDIDXHHSA-N
XLogP1.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione (CID 720708) is (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione is C[C@H]1NC(=O)N(C(C)(C)C)C(=O)[C@@H]1Cl.
What is the InChIKey of (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione?
The InChIKey is CUHLYCUCQYKUPZ-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H15ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h5-6H,1-4H3,(H,11,14)/t5-,6-/m1/s1.
What are the key properties of (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione?
(5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione has a molecular weight of 218.68 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-tert-butyl-5-chloro-6-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 720708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).