dimethyl 2-methyl-2-nitrosopropanedioate

C6H9NO5 — CID 22104789

IUPACdimethyl 2-methyl-2-nitrosopropanedioate
SMILESCOC(=O)C(C)(N=O)C(=O)OC
InChIInChI=1S/C6H9NO5/c1-6(7-10,4(8)11-2)5(9)12-3/h1-3H3
InChIKeyCGKKAZCKOSNACO-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.14
Rot. Bonds3

About dimethyl 2-methyl-2-nitrosopropanedioate

dimethyl 2-methyl-2-nitrosopropanedioate (PubChem CID 22104789) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is dimethyl 2-methyl-2-nitrosopropanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-nitrosopropanedioate
PubChem CID22104789
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Namedimethyl 2-methyl-2-nitrosopropanedioate
SMILESCOC(=O)C(C)(N=O)C(=O)OC
InChIInChI=1S/C6H9NO5/c1-6(7-10,4(8)11-2)5(9)12-3/h1-3H3
InChIKeyCGKKAZCKOSNACO-UHFFFAOYSA-N
XLogP-0.14
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl 2-methyl-2-nitrosopropanedioate?
The IUPAC name of dimethyl 2-methyl-2-nitrosopropanedioate (CID 22104789) is dimethyl 2-methyl-2-nitrosopropanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-nitrosopropanedioate?
The canonical SMILES for dimethyl 2-methyl-2-nitrosopropanedioate is COC(=O)C(C)(N=O)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-nitrosopropanedioate?
The InChIKey is CGKKAZCKOSNACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-6(7-10,4(8)11-2)5(9)12-3/h1-3H3.
What are the key properties of dimethyl 2-methyl-2-nitrosopropanedioate?
dimethyl 2-methyl-2-nitrosopropanedioate has a molecular weight of 175.14 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-nitrosopropanedioate is sourced from PubChem (CID 22104789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).