1,3-benzoxazole-7-carboxylic acid

C8H5NO3 — CID 18355310

IUPAC1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2ncoc12
InChIInChI=1S/C8H5NO3/c10-8(11)5-2-1-3-6-7(5)12-4-9-6/h1-4H,(H,10,11)
InChIKeyJHTQTAYWCUAENJ-UHFFFAOYSA-N
MW163.13 g/mol
LogP1.53
Rot. Bonds1

About 1,3-benzoxazole-7-carboxylic acid

1,3-benzoxazole-7-carboxylic acid (PubChem CID 18355310) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name1,3-benzoxazole-7-carboxylic acid
PubChem CID18355310
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2ncoc12
InChIInChI=1S/C8H5NO3/c10-8(11)5-2-1-3-6-7(5)12-4-9-6/h1-4H,(H,10,11)
InChIKeyJHTQTAYWCUAENJ-UHFFFAOYSA-N
XLogP1.53
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-1,3-benzoxazole
CID 53408472
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-cyano-1,3-benzoxazole-7-carboxylic acid
CID 131011125
2-(2-methylcyclopropyl)-1,3-benzoxazole-7-carboxylic acid
CID 81346356
2,1-benzoxazole-4-carboxylic acid
CID 53422692
2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 59625768
2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
CID 107526450
7-[(E)-prop-1-enyl]-1,3-benzoxazole
CID 90277918
3-methyl-1-benzofuran-7-carboxylic acid
CID 15643781
[1,3]oxazolo[5,4-a]acridine
CID 176655511
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
CID 81345647

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 1,3-benzoxazole-7-carboxylic acid (CID 18355310) is 1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2ncoc12.
What is the InChIKey of 1,3-benzoxazole-7-carboxylic acid?
The InChIKey is JHTQTAYWCUAENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-8(11)5-2-1-3-6-7(5)12-4-9-6/h1-4H,(H,10,11).
What are the key properties of 1,3-benzoxazole-7-carboxylic acid?
1,3-benzoxazole-7-carboxylic acid has a molecular weight of 163.13 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 18355310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).