dimethyl 2-(methyliminomethyl)propanedioate

C7H11NO4 — CID 90924832

IUPACdimethyl 2-(methyliminomethyl)propanedioate
SMILESC/N=C/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-8-4-5(6(9)11-2)7(10)12-3/h4-5H,1-3H3/b8-4+
InChIKeyPGGKIVWIUSOTQJ-XBXARRHUSA-N
MW173.17 g/mol
LogP-0.35
Rot. Bonds3

About dimethyl 2-(methyliminomethyl)propanedioate

dimethyl 2-(methyliminomethyl)propanedioate (PubChem CID 90924832) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is dimethyl 2-(methyliminomethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(methyliminomethyl)propanedioate
PubChem CID90924832
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namedimethyl 2-(methyliminomethyl)propanedioate
SMILESC/N=C/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-8-4-5(6(9)11-2)7(10)12-3/h4-5H,1-3H3/b8-4+
InChIKeyPGGKIVWIUSOTQJ-XBXARRHUSA-N
XLogP-0.35
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.35
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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Related Compounds

Dimethyl 2-methanimidoylpropanedioate
CID 90920264
N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
Dimethyl 2-(3-iodoprop-2-ynyliminomethyl)propanedioate
CID 54104806
methyl 5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226252
(3-Methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid
CID 91211554
Methyl 2-methyl-3-methyliminopropanoate
CID 91554944
Methyl 3-ethylimino-2-methylpropanoate
CID 123326483
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
CID 6995909
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid
CID 6995910

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(methyliminomethyl)propanedioate?
The IUPAC name of dimethyl 2-(methyliminomethyl)propanedioate (CID 90924832) is dimethyl 2-(methyliminomethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(methyliminomethyl)propanedioate?
The canonical SMILES for dimethyl 2-(methyliminomethyl)propanedioate is C/N=C/C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(methyliminomethyl)propanedioate?
The InChIKey is PGGKIVWIUSOTQJ-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO4/c1-8-4-5(6(9)11-2)7(10)12-3/h4-5H,1-3H3/b8-4+.
What are the key properties of dimethyl 2-(methyliminomethyl)propanedioate?
dimethyl 2-(methyliminomethyl)propanedioate has a molecular weight of 173.17 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(methyliminomethyl)propanedioate is sourced from PubChem (CID 90924832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).