2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole

C15H11NO3 — CID 174524376

IUPAC2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)CC(c1nc3ccccc3o1)OO2
InChIInChI=1S/C15H11NO3/c1-3-7-12-10(5-1)9-14(19-18-12)15-16-11-6-2-4-8-13(11)17-15/h1-8,14H,9H2
InChIKeyOAQMYFUKBPXUET-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.44
Rot. Bonds1

About 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole

2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole (PubChem CID 174524376) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole
PubChem CID174524376
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole
SMILESc1ccc2c(c1)CC(c1nc3ccccc3o1)OO2
InChIInChI=1S/C15H11NO3/c1-3-7-12-10(5-1)9-14(19-18-12)15-16-11-6-2-4-8-13(11)17-15/h1-8,14H,9H2
InChIKeyOAQMYFUKBPXUET-UHFFFAOYSA-N
XLogP3.44
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.44
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-[(2R)-oxolan-2-yl]-1,3-benzoxazole
CID 122232513
2-(7-bicyclo[4.1.0]heptanyl)-1,3-benzoxazole
CID 122234958
2-[(2Z)-cyclooct-2-en-1-yl]-1,3-benzoxazole
CID 132604219
5-bromo-2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazole
CID 163241875
4-(1,3-benzoxazol-2-yl)-N-methylcyclohexan-1-amine
CID 116999923
3,4-dihydro-1,2-benzodioxin-3-ylboronic acid
CID 141312806
4-[3-(1,3-benzoxazol-2-yl)oxiran-2-yl]-N,N-dimethylaniline
CID 71343225
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
2-[1,3-benzoxazol-2-ylmethyl(cyclopropyl)amino]ethanol
CID 60967481
2-[1,3-benzoxazol-2-yl(cyclopentyl)amino]ethanol
CID 54999201
[5-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071795
2-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole
CID 97084440

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole (CID 174524376) is 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole is c1ccc2c(c1)CC(c1nc3ccccc3o1)OO2.
What is the InChIKey of 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole?
The InChIKey is OAQMYFUKBPXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-3-7-12-10(5-1)9-14(19-18-12)15-16-11-6-2-4-8-13(11)17-15/h1-8,14H,9H2.
What are the key properties of 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole?
2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole has a molecular weight of 253.26 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1,2-benzodioxin-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 174524376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).