Benzoxazole

C7H5NO — CID 9228

IUPAC1,3-benzoxazole
SMILESC1=CC=C2C(=C1)N=CO2
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyBCMCBBGGLRIHSE-UHFFFAOYSA-N
MW119.12 g/mol
LogP1.60
Rot. Bonds

About Benzoxazole

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 NameBenzoxazole
PubChem CID9228
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name1,3-benzoxazole
SMILESC1=CC=C2C(=C1)N=CO2
InChIInChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyBCMCBBGGLRIHSE-UHFFFAOYSA-N
XLogP1.60
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity105

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 51.60
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 Benzoxazole?
The IUPAC name of Benzoxazole (CID 9228) is 1,3-benzoxazole.
What is the SMILES notation for Benzoxazole?
The canonical SMILES for Benzoxazole is C1=CC=C2C(=C1)N=CO2.
What is the InChIKey of 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 Benzoxazole?
Benzoxazole has a molecular weight of 119.12 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Benzoxazole is sourced from PubChem (CID 9228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).