2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine

C20H21N3O6 — CID 158045986

IUPAC2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine
SMILESCON=C(C1=NOCCO1)c1ccccc1O.CON=C1COc2ccccc21
InChIInChI=1S/C11H12N2O4.C9H9NO2/c1-15-12-10(11-13-17-7-6-16-11)8-4-2-3-5-9(8)14;1-11-10-8-6-12-9-5-3-2-4-7(8)9/h2-5,14H,6-7H2,1H3;2-5H,6H2,1H3
InChIKeyFIXNCOOIGGAZCJ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.53
Rot. Bonds4

About 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine

2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine (PubChem CID 158045986) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine.

Molecular Properties

Compound Name2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine
PubChem CID158045986
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine
SMILESCON=C(C1=NOCCO1)c1ccccc1O.CON=C1COc2ccccc21
InChIInChI=1S/C11H12N2O4.C9H9NO2/c1-15-12-10(11-13-17-7-6-16-11)8-4-2-3-5-9(8)14;1-11-10-8-6-12-9-5-3-2-4-7(8)9/h2-5,14H,6-7H2,1H3;2-5H,6H2,1H3
InChIKeyFIXNCOOIGGAZCJ-UHFFFAOYSA-N
XLogP2.53
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine?
The IUPAC name of 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine (CID 158045986) is 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine.
What is the SMILES notation for 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine?
The canonical SMILES for 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine is CON=C(C1=NOCCO1)c1ccccc1O.CON=C1COc2ccccc21.
What is the InChIKey of 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine?
The InChIKey is FIXNCOOIGGAZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4.C9H9NO2/c1-15-12-10(11-13-17-7-6-16-11)8-4-2-3-5-9(8)14;1-11-10-8-6-12-9-5-3-2-4-7(8)9/h2-5,14H,6-7H2,1H3;2-5H,6H2,1H3.
What are the key properties of 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine?
2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine has a molecular weight of 399.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenol;N-methoxy-1-benzofuran-3-imine is sourced from PubChem (CID 158045986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).