5-hydroxy-1,3-benzoxazole-2-carbonyl chloride

C8H4ClNO3 — CID 131010337

IUPAC5-hydroxy-1,3-benzoxazole-2-carbonyl chloride
SMILESO=C(Cl)c1nc2cc(O)ccc2o1
InChIInChI=1S/C8H4ClNO3/c9-7(12)8-10-5-3-4(11)1-2-6(5)13-8/h1-3,11H
InChIKeyOXPKHJOESFTOII-UHFFFAOYSA-N
MW197.58 g/mol
LogP1.91
Rot. Bonds1

About 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride

5-hydroxy-1,3-benzoxazole-2-carbonyl chloride (PubChem CID 131010337) has the molecular formula C8H4ClNO3 and a molecular weight of 197.58 g/mol. Its IUPAC name is 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride.

Molecular Properties

Compound Name5-hydroxy-1,3-benzoxazole-2-carbonyl chloride
PubChem CID131010337
Molecular FormulaC8H4ClNO3
Molecular Weight197.58 g/mol
Exact Mass196.99
IUPAC Name5-hydroxy-1,3-benzoxazole-2-carbonyl chloride
SMILESO=C(Cl)c1nc2cc(O)ccc2o1
InChIInChI=1S/C8H4ClNO3/c9-7(12)8-10-5-3-4(11)1-2-6(5)13-8/h1-3,11H
InChIKeyOXPKHJOESFTOII-UHFFFAOYSA-N
XLogP1.91
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 131030463
bis(6-hydroxy-1,3-benzoxazol-2-yl)methanone
CID 174634170
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
6-(chloromethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 130792984
2-(difluoromethyl)-1,3-benzoxazol-5-ol
CID 118843102
potassium 5-chloro-1,3-benzoxazole-2-carboxylate
CID 156621025
5-(chloromethyl)-1,3-benzoxazole-2-carboxylic acid
CID 130786897
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
1-[5-(difluoromethyl)-1,3-benzoxazol-2-yl]ethanone
CID 84678155
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
2-(propan-2-ylamino)-1,3-benzoxazol-5-ol
CID 89172308

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride?
The IUPAC name of 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride (CID 131010337) is 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride.
What is the SMILES notation for 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride?
The canonical SMILES for 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride is O=C(Cl)c1nc2cc(O)ccc2o1.
What is the InChIKey of 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride?
The InChIKey is OXPKHJOESFTOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO3/c9-7(12)8-10-5-3-4(11)1-2-6(5)13-8/h1-3,11H.
What are the key properties of 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride?
5-hydroxy-1,3-benzoxazole-2-carbonyl chloride has a molecular weight of 197.58 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3-benzoxazole-2-carbonyl chloride is sourced from PubChem (CID 131010337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).