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

C14H12ClN3O4 — CID 4052791

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine
SMILESClc1cc2c(cc1CONC1=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/h2,4-5,16H,1,3,6-7H2
InChIKeyIIECIDIKTSBZTK-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.46
Rot. Bonds4

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

N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine (PubChem CID 4052791) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine
PubChem CID4052791
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine
SMILESClc1cc2c(cc1CONC1=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/h2,4-5,16H,1,3,6-7H2
InChIKeyIIECIDIKTSBZTK-UHFFFAOYSA-N
XLogP2.46
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-imine
CID 6250280
4-Amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 9600760
CID 598165
CID 598165
CID 5374202
CID 5374202
N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
CID 598196
(Z)-N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-imine
CID 5374205
4-amino-N'-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-1,2,5-oxadiazol-5-ium-3-carboximidamide
CID 135500337

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine (CID 4052791) is N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine is Clc1cc2c(cc1CONC1=CCCc3nonc31)OCO2.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is IIECIDIKTSBZTK-UHFFFAOYSA-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/h2,4-5,16H,1,3,6-7H2.
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine?
N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 321.72 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-6,7-dihydro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 4052791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).