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

C11H9ClN2O3 — CID 79557105

IUPAC4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2ccc3c(c2)OCCO3)c1Cl
InChIInChI=1S/C11H9ClN2O3/c12-9-10(17-14-11(9)13)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5H,3-4H2,(H2,13,14)
InChIKeySILZLHUPKZOQQT-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.35
Rot. Bonds1

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

4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine (PubChem CID 79557105) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine
PubChem CID79557105
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2ccc3c(c2)OCCO3)c1Cl
InChIInChI=1S/C11H9ClN2O3/c12-9-10(17-14-11(9)13)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5H,3-4H2,(H2,13,14)
InChIKeySILZLHUPKZOQQT-UHFFFAOYSA-N
XLogP2.35
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine?
The IUPAC name of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine (CID 79557105) is 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine is Nc1noc(-c2ccc3c(c2)OCCO3)c1Cl.
What is the InChIKey of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine?
The InChIKey is SILZLHUPKZOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-9-10(17-14-11(9)13)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5H,3-4H2,(H2,13,14).
What are the key properties of 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine?
4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine has a molecular weight of 252.66 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 79557105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).