dimethyl 2-methyliminopropanedioate

C6H9NO4 — CID 13464043

IUPACdimethyl 2-methyliminopropanedioate
SMILESCN=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-7-4(5(8)10-2)6(9)11-3/h1-3H3
InChIKeyMFWSLZYHEKLWSZ-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.60
Rot. Bonds2

About dimethyl 2-methyliminopropanedioate

dimethyl 2-methyliminopropanedioate (PubChem CID 13464043) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is dimethyl 2-methyliminopropanedioate.

Molecular Properties

Compound Namedimethyl 2-methyliminopropanedioate
PubChem CID13464043
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namedimethyl 2-methyliminopropanedioate
SMILESCN=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-7-4(5(8)10-2)6(9)11-3/h1-3H3
InChIKeyMFWSLZYHEKLWSZ-UHFFFAOYSA-N
XLogP-0.60
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyliminopropanedioate?
The IUPAC name of dimethyl 2-methyliminopropanedioate (CID 13464043) is dimethyl 2-methyliminopropanedioate.
What is the SMILES notation for dimethyl 2-methyliminopropanedioate?
The canonical SMILES for dimethyl 2-methyliminopropanedioate is CN=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyliminopropanedioate?
The InChIKey is MFWSLZYHEKLWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-7-4(5(8)10-2)6(9)11-3/h1-3H3.
What are the key properties of dimethyl 2-methyliminopropanedioate?
dimethyl 2-methyliminopropanedioate has a molecular weight of 159.14 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyliminopropanedioate is sourced from PubChem (CID 13464043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).