1,3-benzoxazole

C7H5NO — CID 9228

IUPAC1,3-benzoxazole
SMILESc1ccc2ocnc2c1
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyBCMCBBGGLRIHSE-UHFFFAOYSA-N
MW119.12 g/mol
LogP1.83
Rot. Bonds

About 1,3-benzoxazole

1,3-benzoxazole (PubChem CID 9228) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 1,3-benzoxazole.

Molecular Properties

Compound Name1,3-benzoxazole
PubChem CID9228
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name1,3-benzoxazole
SMILESc1ccc2ocnc2c1
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyBCMCBBGGLRIHSE-UHFFFAOYSA-N
XLogP1.83
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylbenzoxazole
CID 7225
2-Chlorobenzoxazole
CID 11986
Benzoxazole, 2-phenyl-
CID 70030
2-Aminobenzoxazole
CID 20707
2,5-Dimethylbenzoxazole
CID 21884
1-(1,3-Benzoxazol-2-yl)guanidine
CID 222552
5-Chlorobenzoxazole
CID 28398
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
Benzoxazole, 2-ethyl-
CID 23239
Benzoxazole, 2-amino-5-fluoro-
CID 15516
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
N-methyl-1,3-benzoxazol-2-amine
CID 590605

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole?
The IUPAC name of 1,3-benzoxazole (CID 9228) is 1,3-benzoxazole.
What is the SMILES notation for 1,3-benzoxazole?
The canonical SMILES for 1,3-benzoxazole is c1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazole?
The InChIKey is BCMCBBGGLRIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H.
What are the key properties of 1,3-benzoxazole?
1,3-benzoxazole has a molecular weight of 119.12 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole is sourced from PubChem (CID 9228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).