diethyl 2-iminopropanedioate;hydrochloride

C7H12ClNO4 — CID 14145875

IUPACdiethyl 2-iminopropanedioate;hydrochloride
SMILESCl.[H]N=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C7H11NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h8H,3-4H2,1-2H3;1H
InChIKeyBNGLGOBSEGPTKW-UHFFFAOYSA-N
MW209.63 g/mol
LogP0.55
Rot. Bonds4

About diethyl 2-iminopropanedioate;hydrochloride

diethyl 2-iminopropanedioate;hydrochloride (PubChem CID 14145875) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is diethyl 2-iminopropanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-iminopropanedioate;hydrochloride
PubChem CID14145875
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Namediethyl 2-iminopropanedioate;hydrochloride
SMILESCl.[H]N=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C7H11NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h8H,3-4H2,1-2H3;1H
InChIKeyBNGLGOBSEGPTKW-UHFFFAOYSA-N
XLogP0.55
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 50.55
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 (hydroxyimino)malonate
CID 6399380
Diethyl 2-(methoxyimino)malonate
CID 533643
Diethyl 2-diazomalonate
CID 3296813
1,3-Diethyl 2-iminopropanedioate
CID 14145874
Ethoxycarbonylethyl acetimidate hydrochloride
CID 129761782
Diethyl hydrazinylidenepropanedioate
CID 291103
Propanedioic acid, (ethoxyimino)-, dimethyl ester
CID 582108
Propanedioic acid, (methoxyimino)-, ethyl methyl ester, (Z)-
CID 533617
1-O-ethyl 3-O-methyl 2-diazopropanedioate
CID 85599539
Propanedioic acid, (ethoxyimino)-, diethyl ester
CID 583575
Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane
CID 9601335
Propanedioic acid, [(acetyloxy)imino]-, diethyl ester
CID 1896730

Frequently Asked Questions

What is the IUPAC name of diethyl 2-iminopropanedioate;hydrochloride?
The IUPAC name of diethyl 2-iminopropanedioate;hydrochloride (CID 14145875) is diethyl 2-iminopropanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-iminopropanedioate;hydrochloride?
The canonical SMILES for diethyl 2-iminopropanedioate;hydrochloride is Cl.[H]N=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-iminopropanedioate;hydrochloride?
The InChIKey is BNGLGOBSEGPTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h8H,3-4H2,1-2H3;1H.
What are the key properties of diethyl 2-iminopropanedioate;hydrochloride?
diethyl 2-iminopropanedioate;hydrochloride has a molecular weight of 209.63 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-iminopropanedioate;hydrochloride is sourced from PubChem (CID 14145875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).