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

C10H7ClN2O3 — CID 117349708

IUPAC5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2c(Cl)ccc3c2OCO3)on1
InChIInChI=1S/C10H7ClN2O3/c11-5-1-2-6-10(15-4-14-6)9(5)7-3-8(12)13-16-7/h1-3H,4H2,(H2,12,13)
InChIKeyODAPXNLJIVWPJK-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.31
Rot. Bonds1

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

5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine (PubChem CID 117349708) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
PubChem CID117349708
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine
SMILESNc1cc(-c2c(Cl)ccc3c2OCO3)on1
InChIInChI=1S/C10H7ClN2O3/c11-5-1-2-6-10(15-4-14-6)9(5)7-3-8(12)13-16-7/h1-3H,4H2,(H2,12,13)
InChIKeyODAPXNLJIVWPJK-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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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The IUPAC name of 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine (CID 117349708) is 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine is Nc1cc(-c2c(Cl)ccc3c2OCO3)on1.
What is the InChIKey of 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
The InChIKey is ODAPXNLJIVWPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-5-1-2-6-10(15-4-14-6)9(5)7-3-8(12)13-16-7/h1-3H,4H2,(H2,12,13).
What are the key properties of 5-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine?
5-(5-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-(5-chloro-1,3-benzodioxol-4-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 117349708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).