methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride

C5H9ClFN3O3 — CID 139788943

IUPACmethyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(N)/C(=N/OCF)C(=O)OC
InChIInChI=1S/C5H8FN3O3.ClH/c1-11-5(10)3(4(7)8)9-12-2-6;/h2H2,1H3,(H3,7,8);1H/b9-3-;
InChIKeyXKZIYDSWCKSWHL-WPUSIDMCSA-N
MW213.60 g/mol
LogP-0.18
Rot. Bonds4

About methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride

methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride (PubChem CID 139788943) has the molecular formula C5H9ClFN3O3 and a molecular weight of 213.60 g/mol. Its IUPAC name is methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride
PubChem CID139788943
Molecular FormulaC5H9ClFN3O3
Molecular Weight213.60 g/mol
Exact Mass213.03
IUPAC Namemethyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(N)/C(=N/OCF)C(=O)OC
InChIInChI=1S/C5H8FN3O3.ClH/c1-11-5(10)3(4(7)8)9-12-2-6;/h2H2,1H3,(H3,7,8);1H/b9-3-;
InChIKeyXKZIYDSWCKSWHL-WPUSIDMCSA-N
XLogP-0.18
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride?
The IUPAC name of methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride (CID 139788943) is methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride.
What is the SMILES notation for methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride?
The canonical SMILES for methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride is Cl.[H]/N=C(N)/C(=N/OCF)C(=O)OC.
What is the InChIKey of methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride?
The InChIKey is XKZIYDSWCKSWHL-WPUSIDMCSA-N. The full InChI is InChI=1S/C5H8FN3O3.ClH/c1-11-5(10)3(4(7)8)9-12-2-6;/h2H2,1H3,(H3,7,8);1H/b9-3-;.
What are the key properties of methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride?
methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride has a molecular weight of 213.60 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride is sourced from PubChem (CID 139788943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).