methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate

C10H13NO5 — CID 67926218

IUPACmethyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESCNC(=O)C1C(=O)CC(C(=O)OC)CC1=O
InChIInChI=1S/C10H13NO5/c1-11-9(14)8-6(12)3-5(4-7(8)13)10(15)16-2/h5,8H,3-4H2,1-2H3,(H,11,14)
InChIKeyUCTATUZHXLGAIZ-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.93
Rot. Bonds2

About methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate

methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 67926218) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID67926218
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESCNC(=O)C1C(=O)CC(C(=O)OC)CC1=O
InChIInChI=1S/C10H13NO5/c1-11-9(14)8-6(12)3-5(4-7(8)13)10(15)16-2/h5,8H,3-4H2,1-2H3,(H,11,14)
InChIKeyUCTATUZHXLGAIZ-UHFFFAOYSA-N
XLogP-0.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate (CID 67926218) is methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate is CNC(=O)C1C(=O)CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is UCTATUZHXLGAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-11-9(14)8-6(12)3-5(4-7(8)13)10(15)16-2/h5,8H,3-4H2,1-2H3,(H,11,14).
What are the key properties of methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate?
methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 227.22 g/mol, XLogP of -0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylcarbamoyl)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 67926218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).