sodium 2-(1,3-benzoxazol-2-yl)acetate

C9H6NNaO3 — CID 75531246

IUPACsodium 2-(1,3-benzoxazol-2-yl)acetate
SMILESO=C([O-])Cc1nc2ccccc2o1.[Na+]
InChIInChI=1S/C9H7NO3.Na/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8;/h1-4H,5H2,(H,11,12);/q;+1/p-1
InChIKeyHAQQDWJWLYKACO-UHFFFAOYSA-M
MW199.14 g/mol
LogP-2.88
Rot. Bonds2

About sodium 2-(1,3-benzoxazol-2-yl)acetate

sodium 2-(1,3-benzoxazol-2-yl)acetate (PubChem CID 75531246) has the molecular formula C9H6NNaO3 and a molecular weight of 199.14 g/mol. Its IUPAC name is sodium 2-(1,3-benzoxazol-2-yl)acetate.

Molecular Properties

Compound Namesodium 2-(1,3-benzoxazol-2-yl)acetate
PubChem CID75531246
Molecular FormulaC9H6NNaO3
Molecular Weight199.14 g/mol
Exact Mass199.02
IUPAC Namesodium 2-(1,3-benzoxazol-2-yl)acetate
SMILESO=C([O-])Cc1nc2ccccc2o1.[Na+]
InChIInChI=1S/C9H7NO3.Na/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8;/h1-4H,5H2,(H,11,12);/q;+1/p-1
InChIKeyHAQQDWJWLYKACO-UHFFFAOYSA-M
XLogP-2.88
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 2-(1,3-benzoxazol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
2-(1,3-benzoxazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 66478066
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-one
CID 28934808
2-(1,3-benzoxazol-2-yl)-1-(2,4,6-trifluorophenyl)ethanone
CID 65099002
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
2-(1,3-benzoxazol-2-yl)-1-(oxan-4-yl)ethanone
CID 62905162
2-ethyl-1,3-benzoxazole
CID 23239
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-chlorophenyl)ethanone
CID 107989036
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 81472639
2-(1,3-benzoxazol-2-yl)-1-(oxan-2-yl)ethanone
CID 62214070

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,3-benzoxazol-2-yl)acetate?
The IUPAC name of sodium 2-(1,3-benzoxazol-2-yl)acetate (CID 75531246) is sodium 2-(1,3-benzoxazol-2-yl)acetate.
What is the SMILES notation for sodium 2-(1,3-benzoxazol-2-yl)acetate?
The canonical SMILES for sodium 2-(1,3-benzoxazol-2-yl)acetate is O=C([O-])Cc1nc2ccccc2o1.[Na+].
What is the InChIKey of sodium 2-(1,3-benzoxazol-2-yl)acetate?
The InChIKey is HAQQDWJWLYKACO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NO3.Na/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8;/h1-4H,5H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(1,3-benzoxazol-2-yl)acetate?
sodium 2-(1,3-benzoxazol-2-yl)acetate has a molecular weight of 199.14 g/mol, XLogP of -2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,3-benzoxazol-2-yl)acetate is sourced from PubChem (CID 75531246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).