dimethyl 2-(difluoroamino)-2-nitropropanedioate

C5H6F2N2O6 — CID 15312972

IUPACdimethyl 2-(difluoroamino)-2-nitropropanedioate
SMILESCOC(=O)C(C(=O)OC)(N(F)F)[N+](=O)[O-]
InChIInChI=1S/C5H6F2N2O6/c1-14-3(10)5(8(6)7,9(12)13)4(11)15-2/h1-2H3
InChIKeyJWGNKCPAQVMXRX-UHFFFAOYSA-N
MW228.11 g/mol
LogP-0.62
Rot. Bonds4

About dimethyl 2-(difluoroamino)-2-nitropropanedioate

dimethyl 2-(difluoroamino)-2-nitropropanedioate (PubChem CID 15312972) has the molecular formula C5H6F2N2O6 and a molecular weight of 228.11 g/mol. Its IUPAC name is dimethyl 2-(difluoroamino)-2-nitropropanedioate.

Molecular Properties

Compound Namedimethyl 2-(difluoroamino)-2-nitropropanedioate
PubChem CID15312972
Molecular FormulaC5H6F2N2O6
Molecular Weight228.11 g/mol
Exact Mass228.02
IUPAC Namedimethyl 2-(difluoroamino)-2-nitropropanedioate
SMILESCOC(=O)C(C(=O)OC)(N(F)F)[N+](=O)[O-]
InChIInChI=1S/C5H6F2N2O6/c1-14-3(10)5(8(6)7,9(12)13)4(11)15-2/h1-2H3
InChIKeyJWGNKCPAQVMXRX-UHFFFAOYSA-N
XLogP-0.62
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 dimethyl 2-(difluoroamino)-2-nitropropanedioate?
The IUPAC name of dimethyl 2-(difluoroamino)-2-nitropropanedioate (CID 15312972) is dimethyl 2-(difluoroamino)-2-nitropropanedioate.
What is the SMILES notation for dimethyl 2-(difluoroamino)-2-nitropropanedioate?
The canonical SMILES for dimethyl 2-(difluoroamino)-2-nitropropanedioate is COC(=O)C(C(=O)OC)(N(F)F)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(difluoroamino)-2-nitropropanedioate?
The InChIKey is JWGNKCPAQVMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N2O6/c1-14-3(10)5(8(6)7,9(12)13)4(11)15-2/h1-2H3.
What are the key properties of dimethyl 2-(difluoroamino)-2-nitropropanedioate?
dimethyl 2-(difluoroamino)-2-nitropropanedioate has a molecular weight of 228.11 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(difluoroamino)-2-nitropropanedioate is sourced from PubChem (CID 15312972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).