dimethyl 2-methanimidoylpropanedioate

C6H9NO4 — CID 90920264

IUPACdimethyl 2-methanimidoylpropanedioate
SMILES[H]/N=C/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-5(8)4(3-7)6(9)11-2/h3-4,7H,1-2H3/b7-3+
InChIKeySWRWAKXLHJWWNZ-XVNBXDOJSA-N
MW159.14 g/mol
LogP-0.40
Rot. Bonds3

About dimethyl 2-methanimidoylpropanedioate

dimethyl 2-methanimidoylpropanedioate (PubChem CID 90920264) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is dimethyl 2-methanimidoylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-methanimidoylpropanedioate
PubChem CID90920264
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namedimethyl 2-methanimidoylpropanedioate
SMILES[H]/N=C/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-5(8)4(3-7)6(9)11-2/h3-4,7H,1-2H3/b7-3+
InChIKeySWRWAKXLHJWWNZ-XVNBXDOJSA-N
XLogP-0.40
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
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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Related Compounds

Diethyl 2-methanimidoylpropanedioate
CID 7318917
Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
1-O-ethyl 3-O-(2-iminoethyl) propanedioate
CID 22363048
Methyl 3-imino-2-methylpropanoate
CID 53852807
methyl 5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226252
Ethyl 2-formyl-3-iminopropanoate
CID 123860121
Dimethyl 2-(2-iminoethyl)propanedioate
CID 177025778
Dimethyl 2-(diazomethyl)propanedioate
CID 177610147

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methanimidoylpropanedioate?
The IUPAC name of dimethyl 2-methanimidoylpropanedioate (CID 90920264) is dimethyl 2-methanimidoylpropanedioate.
What is the SMILES notation for dimethyl 2-methanimidoylpropanedioate?
The canonical SMILES for dimethyl 2-methanimidoylpropanedioate is [H]/N=C/C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methanimidoylpropanedioate?
The InChIKey is SWRWAKXLHJWWNZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H9NO4/c1-10-5(8)4(3-7)6(9)11-2/h3-4,7H,1-2H3/b7-3+.
What are the key properties of dimethyl 2-methanimidoylpropanedioate?
dimethyl 2-methanimidoylpropanedioate has a molecular weight of 159.14 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methanimidoylpropanedioate is sourced from PubChem (CID 90920264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).