(3-methyl-1,2-benzoxazol-5-yl)boronic acid

C8H8BNO3 — CID 90733121

IUPAC(3-methyl-1,2-benzoxazol-5-yl)boronic acid
SMILESCc1noc2ccc(B(O)O)cc12
InChIInChI=1S/C8H8BNO3/c1-5-7-4-6(9(11)12)2-3-8(7)13-10-5/h2-4,11-12H,1H3
InChIKeyNNVYLRGJWAXKQN-UHFFFAOYSA-N
MW176.97 g/mol
LogP-0.18
Rot. Bonds1

About (3-methyl-1,2-benzoxazol-5-yl)boronic acid

(3-methyl-1,2-benzoxazol-5-yl)boronic acid (PubChem CID 90733121) has the molecular formula C8H8BNO3 and a molecular weight of 176.97 g/mol. Its IUPAC name is (3-methyl-1,2-benzoxazol-5-yl)boronic acid.

Molecular Properties

Compound Name(3-methyl-1,2-benzoxazol-5-yl)boronic acid
PubChem CID90733121
Molecular FormulaC8H8BNO3
Molecular Weight176.97 g/mol
Exact Mass177.06
IUPAC Name(3-methyl-1,2-benzoxazol-5-yl)boronic acid
SMILESCc1noc2ccc(B(O)O)cc12
InChIInChI=1S/C8H8BNO3/c1-5-7-4-6(9(11)12)2-3-8(7)13-10-5/h2-4,11-12H,1H3
InChIKeyNNVYLRGJWAXKQN-UHFFFAOYSA-N
XLogP-0.18
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.97
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-1,2-benzoxazol-5-yl)boronic acid
CID 167714834
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-methyl-1,2-benzoxazol-5-yl)borinic acid
CID 84820120
3,5-dimethyl-1,2-benzoxazole
CID 4283186
(3-methyl-1,2-benzoxazol-5-yl)methanol
CID 84651532
5-ethyl-3-methyl-1,2-benzoxazole
CID 70293590
2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
CID 117293081
1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carbaldehyde
CID 121258466
(3-acetamido-1,2-benzoxazol-6-yl)boronic acid
CID 59410615
(R)-2-methyl-N-[(1R)-1-(3-methyl-1,2-benzoxazol-5-yl)ethyl]propane-2-sulfinamide
CID 166529161
benzo[e][1]benzofuran-8-ylboronic acid
CID 166059866
5-(azetidin-3-yloxy)-3-methyl-1,2-benzoxazole
CID 84672184
ethane;3-methyl-1,2-benzoxazole;propane
CID 143892351

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-benzoxazol-5-yl)boronic acid?
The IUPAC name of (3-methyl-1,2-benzoxazol-5-yl)boronic acid (CID 90733121) is (3-methyl-1,2-benzoxazol-5-yl)boronic acid.
What is the SMILES notation for (3-methyl-1,2-benzoxazol-5-yl)boronic acid?
The canonical SMILES for (3-methyl-1,2-benzoxazol-5-yl)boronic acid is Cc1noc2ccc(B(O)O)cc12.
What is the InChIKey of (3-methyl-1,2-benzoxazol-5-yl)boronic acid?
The InChIKey is NNVYLRGJWAXKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO3/c1-5-7-4-6(9(11)12)2-3-8(7)13-10-5/h2-4,11-12H,1H3.
What are the key properties of (3-methyl-1,2-benzoxazol-5-yl)boronic acid?
(3-methyl-1,2-benzoxazol-5-yl)boronic acid has a molecular weight of 176.97 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-benzoxazol-5-yl)boronic acid is sourced from PubChem (CID 90733121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).