(E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine

C14H12ClN3O4 — CID 6250280

IUPAC(E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
SMILESClc1cc2c(cc1CO/N=C1\CCCc3nonc31)OCO2
InChIInChI=1S/C14H12ClN3O4/c15-9-5-13-12(19-7-20-13)4-8(9)6-21-16-10-2-1-3-11-14(10)18-22-17-11/h4-5H,1-3,6-7H2/b16-10+
InChIKeyTYFYPMCSZNJZOE-MHWRWJLKSA-N
MW321.72 g/mol
LogP2.71
Rot. Bonds3

About (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine

(E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine (PubChem CID 6250280) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine.

Molecular Properties

Compound Name(E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
PubChem CID6250280
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Name(E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
SMILESClc1cc2c(cc1CO/N=C1\CCCc3nonc31)OCO2
InChIInChI=1S/C14H12ClN3O4/c15-9-5-13-12(19-7-20-13)4-8(9)6-21-16-10-2-1-3-11-14(10)18-22-17-11/h4-5H,1-3,6-7H2/b16-10+
InChIKeyTYFYPMCSZNJZOE-MHWRWJLKSA-N
XLogP2.71
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
The IUPAC name of (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine (CID 6250280) is (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine.
What is the SMILES notation for (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
The canonical SMILES for (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine is Clc1cc2c(cc1CO/N=C1\CCCc3nonc31)OCO2.
What is the InChIKey of (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
The InChIKey is TYFYPMCSZNJZOE-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c15-9-5-13-12(19-7-20-13)4-8(9)6-21-16-10-2-1-3-11-14(10)18-22-17-11/h4-5H,1-3,6-7H2/b16-10+.
What are the key properties of (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine?
(E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine has a molecular weight of 321.72 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine is sourced from PubChem (CID 6250280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).