methyl 3-imino-3-methoxypropanoate;dihydrochloride

C5H11Cl2NO3 — CID 139595460

IUPACmethyl 3-imino-3-methoxypropanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CC(=O)OC)OC
InChIInChI=1S/C5H9NO3.2ClH/c1-8-4(6)3-5(7)9-2;;/h6H,3H2,1-2H3;2*1H/b6-4-;;
InChIKeyISKLSYPBAOCHPO-XFUGJFOESA-N
MW204.05 g/mol
LogP1.02
Rot. Bonds2

About methyl 3-imino-3-methoxypropanoate;dihydrochloride

methyl 3-imino-3-methoxypropanoate;dihydrochloride (PubChem CID 139595460) has the molecular formula C5H11Cl2NO3 and a molecular weight of 204.05 g/mol. Its IUPAC name is methyl 3-imino-3-methoxypropanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-imino-3-methoxypropanoate;dihydrochloride
PubChem CID139595460
Molecular FormulaC5H11Cl2NO3
Molecular Weight204.05 g/mol
Exact Mass203.01
IUPAC Namemethyl 3-imino-3-methoxypropanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CC(=O)OC)OC
InChIInChI=1S/C5H9NO3.2ClH/c1-8-4(6)3-5(7)9-2;;/h6H,3H2,1-2H3;2*1H/b6-4-;;
InChIKeyISKLSYPBAOCHPO-XFUGJFOESA-N
XLogP1.02
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.05
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-3-methoxypropanoate;dihydrochloride?
The IUPAC name of methyl 3-imino-3-methoxypropanoate;dihydrochloride (CID 139595460) is methyl 3-imino-3-methoxypropanoate;dihydrochloride.
What is the SMILES notation for methyl 3-imino-3-methoxypropanoate;dihydrochloride?
The canonical SMILES for methyl 3-imino-3-methoxypropanoate;dihydrochloride is Cl.Cl.[H]/N=C(/CC(=O)OC)OC.
What is the InChIKey of methyl 3-imino-3-methoxypropanoate;dihydrochloride?
The InChIKey is ISKLSYPBAOCHPO-XFUGJFOESA-N. The full InChI is InChI=1S/C5H9NO3.2ClH/c1-8-4(6)3-5(7)9-2;;/h6H,3H2,1-2H3;2*1H/b6-4-;;.
What are the key properties of methyl 3-imino-3-methoxypropanoate;dihydrochloride?
methyl 3-imino-3-methoxypropanoate;dihydrochloride has a molecular weight of 204.05 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-3-methoxypropanoate;dihydrochloride is sourced from PubChem (CID 139595460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).