5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine

C13H13ClN2O3 — CID 117450694

IUPAC5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESCC(C)c1c(-c2cc(N)no2)cc(Cl)c2c1OCO2
InChIInChI=1S/C13H13ClN2O3/c1-6(2)11-7(9-4-10(15)16-19-9)3-8(14)12-13(11)18-5-17-12/h3-4,6H,5H2,1-2H3,(H2,15,16)
InChIKeyFTBLTVZYTYFGJW-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.43
Rot. Bonds2

About 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine

5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (PubChem CID 117450694) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
PubChem CID117450694
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
SMILESCC(C)c1c(-c2cc(N)no2)cc(Cl)c2c1OCO2
InChIInChI=1S/C13H13ClN2O3/c1-6(2)11-7(9-4-10(15)16-19-9)3-8(14)12-13(11)18-5-17-12/h3-4,6H,5H2,1-2H3,(H2,15,16)
InChIKeyFTBLTVZYTYFGJW-UHFFFAOYSA-N
XLogP3.43
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine (CID 117450694) is 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is CC(C)c1c(-c2cc(N)no2)cc(Cl)c2c1OCO2.
What is the InChIKey of 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
The InChIKey is FTBLTVZYTYFGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-6(2)11-7(9-4-10(15)16-19-9)3-8(14)12-13(11)18-5-17-12/h3-4,6H,5H2,1-2H3,(H2,15,16).
What are the key properties of 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine?
5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine has a molecular weight of 280.71 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117450694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).