methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate

C7H10F2N2O4 — CID 54110744

IUPACmethyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate
SMILES[H]/N=C(\OC)C(=NOCC(F)F)C(=O)OC
InChIInChI=1S/C7H10F2N2O4/c1-13-6(10)5(7(12)14-2)11-15-3-4(8)9/h4,10H,3H2,1-2H3/b10-6-,11-5?
InChIKeyNGXOAXBIWBAJTC-AHZGSYSPSA-N
MW224.16 g/mol
LogP0.42
Rot. Bonds5

About methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate

methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate (PubChem CID 54110744) has the molecular formula C7H10F2N2O4 and a molecular weight of 224.16 g/mol. Its IUPAC name is methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate
PubChem CID54110744
Molecular FormulaC7H10F2N2O4
Molecular Weight224.16 g/mol
Exact Mass224.06
IUPAC Namemethyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate
SMILES[H]/N=C(\OC)C(=NOCC(F)F)C(=O)OC
InChIInChI=1S/C7H10F2N2O4/c1-13-6(10)5(7(12)14-2)11-15-3-4(8)9/h4,10H,3H2,1-2H3/b10-6-,11-5?
InChIKeyNGXOAXBIWBAJTC-AHZGSYSPSA-N
XLogP0.42
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate
CID 54242771
methyl (2Z)-3-ethoxy-2-(fluoromethoxyimino)-3-iminopropanoate
CID 139788946
methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride
CID 139788943
methyl 2-chloro-2-oxoethanimidate
CID 88665877
methyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 57150975
methyl 2-(methylamino)-2-oxoethanimidate
CID 19391257
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
methyl 4-chloro-3-oxo-2-propoxyiminobutanoate
CID 54254776
methyl (2Z)-2-ethoxyiminobutanoate
CID 20717769
methyl 4-methyl-2-methyliminopentanoate
CID 123195850
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
methyl 2-propan-2-yloxybut-2-enimidate
CID 123744792

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate?
The IUPAC name of methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate (CID 54110744) is methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate.
What is the SMILES notation for methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate?
The canonical SMILES for methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate is [H]/N=C(\OC)C(=NOCC(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate?
The InChIKey is NGXOAXBIWBAJTC-AHZGSYSPSA-N. The full InChI is InChI=1S/C7H10F2N2O4/c1-13-6(10)5(7(12)14-2)11-15-3-4(8)9/h4,10H,3H2,1-2H3/b10-6-,11-5?.
What are the key properties of methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate?
methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate has a molecular weight of 224.16 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate is sourced from PubChem (CID 54110744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).