N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide

C13H20N2O4 — CID 4730785

IUPACN',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide
SMILESCN(C)NC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C13H20N2O4/c1-11(2)12(3)6-7-13(11,8(16)14-15(4)5)10(18)19-9(12)17/h6-7H2,1-5H3,(H,14,16)
InChIKeyPSYSXVGAULDFKP-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.48
Rot. Bonds2

About N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide

N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide (PubChem CID 4730785) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide.

Molecular Properties

Compound NameN',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide
PubChem CID4730785
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC NameN',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide
SMILESCN(C)NC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C13H20N2O4/c1-11(2)12(3)6-7-13(11,8(16)14-15(4)5)10(18)19-9(12)17/h6-7H2,1-5H3,(H,14,16)
InChIKeyPSYSXVGAULDFKP-UHFFFAOYSA-N
XLogP0.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide?
The IUPAC name of N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide (CID 4730785) is N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide.
What is the SMILES notation for N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide?
The canonical SMILES for N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide is CN(C)NC(=O)C12CCC(C)(C(=O)OC1=O)C2(C)C.
What is the InChIKey of N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide?
The InChIKey is PSYSXVGAULDFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-11(2)12(3)6-7-13(11,8(16)14-15(4)5)10(18)19-9(12)17/h6-7H2,1-5H3,(H,14,16).
What are the key properties of N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide?
N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide has a molecular weight of 268.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N',5,8,8-pentamethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carbohydrazide is sourced from PubChem (CID 4730785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).