5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine

C10H7ClN2O3 — CID 117349709

IUPAC5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2cc(Cl)cc3c2OCO3)on1
InChIInChI=1S/C10H7ClN2O3/c11-5-1-6(7-3-9(12)13-16-7)10-8(2-5)14-4-15-10/h1-3H,4H2,(H2,12,13)
InChIKeyABXVNLCUSHOEHT-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.31
Rot. Bonds1

About 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine

5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine (PubChem CID 117349709) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
PubChem CID117349709
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2cc(Cl)cc3c2OCO3)on1
InChIInChI=1S/C10H7ClN2O3/c11-5-1-6(7-3-9(12)13-16-7)10-8(2-5)14-4-15-10/h1-3H,4H2,(H2,12,13)
InChIKeyABXVNLCUSHOEHT-UHFFFAOYSA-N
XLogP2.31
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
CID 117349708
5-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117425013
4-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine
CID 117349722
5-(4-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454777
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
CID 136966346
5-(6-fluoro-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117317439
5-(6-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454781
6-(3-amino-1,2-oxazol-5-yl)-1,3-benzodioxol-5-ol
CID 136993765
5-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117383164
4-(6-chloro-1,3-benzodioxol-4-yl)-1H-pyrazol-5-amine
CID 117347951
5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117450694
5-(6-ethyl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117335995

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine (CID 117349709) is 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine is Nc1cc(-c2cc(Cl)cc3c2OCO3)on1.
What is the InChIKey of 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The InChIKey is ABXVNLCUSHOEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-5-1-6(7-3-9(12)13-16-7)10-8(2-5)14-4-15-10/h1-3H,4H2,(H2,12,13).
What are the key properties of 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine has a molecular weight of 238.63 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117349709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).