potassium 5-chloro-1,3-benzoxazole-2-carboxylate

C8H3ClKNO3 — CID 156621025

IUPACpotassium 5-chloro-1,3-benzoxazole-2-carboxylate
SMILESO=C([O-])c1nc2cc(Cl)ccc2o1.[K+]
InChIInChI=1S/C8H4ClNO3.K/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyPNWKXWDBLXRILF-UHFFFAOYSA-M
MW235.67 g/mol
LogP-2.15
Rot. Bonds1

About potassium 5-chloro-1,3-benzoxazole-2-carboxylate

potassium 5-chloro-1,3-benzoxazole-2-carboxylate (PubChem CID 156621025) has the molecular formula C8H3ClKNO3 and a molecular weight of 235.67 g/mol. Its IUPAC name is potassium 5-chloro-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Namepotassium 5-chloro-1,3-benzoxazole-2-carboxylate
PubChem CID156621025
Molecular FormulaC8H3ClKNO3
Molecular Weight235.67 g/mol
Exact Mass234.94
IUPAC Namepotassium 5-chloro-1,3-benzoxazole-2-carboxylate
SMILESO=C([O-])c1nc2cc(Cl)ccc2o1.[K+]
InChIInChI=1S/C8H4ClNO3.K/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1
InChIKeyPNWKXWDBLXRILF-UHFFFAOYSA-M
XLogP-2.15
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
CID 119089889
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
5-hydroxy-1,3-benzoxazole-2-carbonyl chloride
CID 131010337
3-amino-6-chloro-1,4-benzoxazin-2-one
CID 15309009
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797
4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
CID 28930919
3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 5243016
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
CID 4136963

Frequently Asked Questions

What is the IUPAC name of potassium 5-chloro-1,3-benzoxazole-2-carboxylate?
The IUPAC name of potassium 5-chloro-1,3-benzoxazole-2-carboxylate (CID 156621025) is potassium 5-chloro-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for potassium 5-chloro-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for potassium 5-chloro-1,3-benzoxazole-2-carboxylate is O=C([O-])c1nc2cc(Cl)ccc2o1.[K+].
What is the InChIKey of potassium 5-chloro-1,3-benzoxazole-2-carboxylate?
The InChIKey is PNWKXWDBLXRILF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4ClNO3.K/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12;/h1-3H,(H,11,12);/q;+1/p-1.
What are the key properties of potassium 5-chloro-1,3-benzoxazole-2-carboxylate?
potassium 5-chloro-1,3-benzoxazole-2-carboxylate has a molecular weight of 235.67 g/mol, XLogP of -2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-chloro-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 156621025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).