N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H12F2N2O4 — CID 6899616

IUPACN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1OC(F)F)C1=COCCO1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)21-10-4-2-1-3-9(10)7-16-17-12(18)11-8-19-5-6-20-11/h1-4,7-8,13H,5-6H2,(H,17,18)/b16-7+
InChIKeyIBFZWVPEMVLLDZ-FRKPEAEDSA-N
MW298.24 g/mol
LogP1.63
Rot. Bonds5

About N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 6899616) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.24 g/mol. Its IUPAC name is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID6899616
Molecular FormulaC13H12F2N2O4
Molecular Weight298.24 g/mol
Exact Mass298.08
IUPAC NameN-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1OC(F)F)C1=COCCO1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)21-10-4-2-1-3-9(10)7-16-17-12(18)11-8-19-5-6-20-11/h1-4,7-8,13H,5-6H2,(H,17,18)/b16-7+
InChIKeyIBFZWVPEMVLLDZ-FRKPEAEDSA-N
XLogP1.63
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 6899616) is N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(N/N=C/c1ccccc1OC(F)F)C1=COCCO1.
What is the InChIKey of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is IBFZWVPEMVLLDZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c14-13(15)21-10-4-2-1-3-9(10)7-16-17-12(18)11-8-19-5-6-20-11/h1-4,7-8,13H,5-6H2,(H,17,18)/b16-7+.
What are the key properties of N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 298.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 6899616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).