(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid

C8H8BNO4 — CID 67126861

IUPAC(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid
SMILESCc1cc(B(O)O)cc2oc(=O)[nH]c12
InChIInChI=1S/C8H8BNO4/c1-4-2-5(9(12)13)3-6-7(4)10-8(11)14-6/h2-3,12-13H,1H3,(H,10,11)
InChIKeyZKUGCQNPPJIPKB-UHFFFAOYSA-N
MW192.97 g/mol
LogP-0.89
Rot. Bonds1

About (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid

(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid (PubChem CID 67126861) has the molecular formula C8H8BNO4 and a molecular weight of 192.97 g/mol. Its IUPAC name is (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid.

Molecular Properties

Compound Name(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid
PubChem CID67126861
Molecular FormulaC8H8BNO4
Molecular Weight192.97 g/mol
Exact Mass193.05
IUPAC Name(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid
SMILESCc1cc(B(O)O)cc2oc(=O)[nH]c12
InChIInChI=1S/C8H8BNO4/c1-4-2-5(9(12)13)3-6-7(4)10-8(11)14-6/h2-3,12-13H,1H3,(H,10,11)
InChIKeyZKUGCQNPPJIPKB-UHFFFAOYSA-N
XLogP-0.89
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.97
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-(6-chloro-2-methylpyrimidine-4-carbonyl)-4-methyl-3H-1,3-benzoxazol-2-one
CID 58181118
4-fluoro-5-methyl-3H-1,3-benzoxazol-2-one
CID 15675947
benzyl 4-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 71025508
6-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzoxazol-2-one
CID 86663916
6-bromo-8-methyl-1H-3,1-benzoxazine-2,4-dione
CID 22493297
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
8-methyl-6-(trifluoromethyl)-1H-3,1-benzoxazine-2,4-dione
CID 170859899
5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one
CID 3004444
5-hydroxy-7-methyl-3H-1,3-benzoxazol-2-one
CID 84652015
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one
CID 43161901
2,4,6-trimethyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 46346354

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
The IUPAC name of (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid (CID 67126861) is (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid.
What is the SMILES notation for (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
The canonical SMILES for (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid is Cc1cc(B(O)O)cc2oc(=O)[nH]c12.
What is the InChIKey of (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
The InChIKey is ZKUGCQNPPJIPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO4/c1-4-2-5(9(12)13)3-6-7(4)10-8(11)14-6/h2-3,12-13H,1H3,(H,10,11).
What are the key properties of (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid has a molecular weight of 192.97 g/mol, XLogP of -0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid is sourced from PubChem (CID 67126861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).