3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide

C15H9NO5 — CID 158023892

IUPAC3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
SMILESO=C(O)c1cccc(-c2nc3ccccc3o2)c1.O=C=O
InChIInChI=1S/C14H9NO3.CO2/c16-14(17)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)18-13;2-1-3/h1-8H,(H,16,17);
InChIKeyFGJNQOYOKUXWNF-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.61
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide

3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide (PubChem CID 158023892) has the molecular formula C15H9NO5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
PubChem CID158023892
Molecular FormulaC15H9NO5
Molecular Weight283.24 g/mol
Exact Mass283.05
IUPAC Name3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
SMILESO=C(O)c1cccc(-c2nc3ccccc3o2)c1.O=C=O
InChIInChI=1S/C14H9NO3.CO2/c16-14(17)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)18-13;2-1-3/h1-8H,(H,16,17);
InChIKeyFGJNQOYOKUXWNF-UHFFFAOYSA-N
XLogP2.61
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
3-(1,3-benzoxazol-2-yl)benzamide
CID 21105138
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11631767
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11581243
4-(1,3-benzoxazol-2-yl)-2-(3-hydroxyphenyl)benzoic acid
CID 70478884
3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11601984
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide (CID 158023892) is 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide is O=C(O)c1cccc(-c2nc3ccccc3o2)c1.O=C=O.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide?
The InChIKey is FGJNQOYOKUXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3.CO2/c16-14(17)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)18-13;2-1-3/h1-8H,(H,16,17);.
What are the key properties of 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide?
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide has a molecular weight of 283.24 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide is sourced from PubChem (CID 158023892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).