1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid

C17H24N2O5 — CID 171716389

IUPAC1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H24N2O5/c20-14-13(16(22)23)15(21)19(12-9-5-2-6-10-12)17(24)18(14)11-7-3-1-4-8-11/h11-13H,1-10H2,(H,22,23)
InChIKeyRDCODJSKYSXJTF-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.14
Rot. Bonds3

About 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid

1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 171716389) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid
PubChem CID171716389
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C17H24N2O5/c20-14-13(16(22)23)15(21)19(12-9-5-2-6-10-12)17(24)18(14)11-7-3-1-4-8-11/h11-13H,1-10H2,(H,22,23)
InChIKeyRDCODJSKYSXJTF-UHFFFAOYSA-N
XLogP2.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid (CID 171716389) is 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid is O=C(O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is RDCODJSKYSXJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c20-14-13(16(22)23)15(21)19(12-9-5-2-6-10-12)17(24)18(14)11-7-3-1-4-8-11/h11-13H,1-10H2,(H,22,23).
What are the key properties of 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid?
1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 171716389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).