(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine

C12H12ClN3O3 — CID 43559308

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
SMILESCc1nc(C(N)c2cc(Cl)c3c(c2)OCCO3)no1
InChIInChI=1S/C12H12ClN3O3/c1-6-15-12(16-19-6)10(14)7-4-8(13)11-9(5-7)17-2-3-18-11/h4-5,10H,2-3,14H2,1H3
InChIKeyAYOXMIZVGHUSII-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.85
Rot. Bonds2

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine (PubChem CID 43559308) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
PubChem CID43559308
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
SMILESCc1nc(C(N)c2cc(Cl)c3c(c2)OCCO3)no1
InChIInChI=1S/C12H12ClN3O3/c1-6-15-12(16-19-6)10(14)7-4-8(13)11-9(5-7)17-2-3-18-11/h4-5,10H,2-3,14H2,1H3
InChIKeyAYOXMIZVGHUSII-UHFFFAOYSA-N
XLogP1.85
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559440
(7-chloro-1,3-benzodioxol-5-yl)-(5-propyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559561
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43558956
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 20765776
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332442
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
(4-bromophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559286
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine (CID 43559308) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine is Cc1nc(C(N)c2cc(Cl)c3c(c2)OCCO3)no1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine?
The InChIKey is AYOXMIZVGHUSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-6-15-12(16-19-6)10(14)7-4-8(13)11-9(5-7)17-2-3-18-11/h4-5,10H,2-3,14H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine has a molecular weight of 281.70 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine is sourced from PubChem (CID 43559308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).