2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole

C14H9NO3 — CID 23617976

IUPAC2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4c(c3)OOC4)nc2c1
InChIInChI=1S/C14H9NO3/c1-2-4-12-11(3-1)15-14(17-12)9-5-6-10-8-16-18-13(10)7-9/h1-7H,8H2
InChIKeyMRLARRDBIJJOKM-UHFFFAOYSA-N
MW239.23 g/mol
LogP3.32
Rot. Bonds1

About 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole

2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole (PubChem CID 23617976) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole
PubChem CID23617976
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4c(c3)OOC4)nc2c1
InChIInChI=1S/C14H9NO3/c1-2-4-12-11(3-1)15-14(17-12)9-5-6-10-8-16-18-13(10)7-9/h1-7H,8H2
InChIKeyMRLARRDBIJJOKM-UHFFFAOYSA-N
XLogP3.32
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
[5-(1,3-benzoxazol-2-yl)-2-cyclopropylphenyl]hydrazine
CID 174653624
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole (CID 23617976) is 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole is c1ccc2oc(-c3ccc4c(c3)OOC4)nc2c1.
What is the InChIKey of 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole?
The InChIKey is MRLARRDBIJJOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c1-2-4-12-11(3-1)15-14(17-12)9-5-6-10-8-16-18-13(10)7-9/h1-7H,8H2.
What are the key properties of 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole?
2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole has a molecular weight of 239.23 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,2-benzodioxol-6-yl)-1,3-benzoxazole is sourced from PubChem (CID 23617976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).