(E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium

C7H11N2O3+ — CID 20832057

IUPAC(E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium
SMILESN=[N+]=CC(=O)OC1CCOCC1
InChIInChI=1S/C7H11N2O3/c8-9-5-7(10)12-6-1-3-11-4-2-6/h5-6,8H,1-4H2/q+1
InChIKeyBOASNGZVAKZEGL-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.02
Rot. Bonds2

About (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium

(E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium (PubChem CID 20832057) has the molecular formula C7H11N2O3+ and a molecular weight of 171.18 g/mol. Its IUPAC name is (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium.

Molecular Properties

Compound Name(E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium
PubChem CID20832057
Molecular FormulaC7H11N2O3+
Molecular Weight171.18 g/mol
Exact Mass171.08
IUPAC Name(E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium
SMILESN=[N+]=CC(=O)OC1CCOCC1
InChIInChI=1S/C7H11N2O3/c8-9-5-7(10)12-6-1-3-11-4-2-6/h5-6,8H,1-4H2/q+1
InChIKeyBOASNGZVAKZEGL-UHFFFAOYSA-N
XLogP0.02
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium?
The IUPAC name of (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium (CID 20832057) is (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium.
What is the SMILES notation for (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium?
The canonical SMILES for (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium is N=[N+]=CC(=O)OC1CCOCC1.
What is the InChIKey of (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium?
The InChIKey is BOASNGZVAKZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2O3/c8-9-5-7(10)12-6-1-3-11-4-2-6/h5-6,8H,1-4H2/q+1.
What are the key properties of (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium?
(E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium has a molecular weight of 171.18 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-imino-[2-(oxan-4-yloxy)-2-oxoethylidene]azanium is sourced from PubChem (CID 20832057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).