3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid

C9H10ClNO4 — CID 105490287

IUPAC3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1onc(Cl)c1C1CCCCO1
InChIInChI=1S/C9H10ClNO4/c10-8-6(5-3-1-2-4-14-5)7(9(12)13)15-11-8/h5H,1-4H2,(H,12,13)
InChIKeyGGBHCXWKCQUZMF-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.27
Rot. Bonds2

About 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid

3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 105490287) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID105490287
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1onc(Cl)c1C1CCCCO1
InChIInChI=1S/C9H10ClNO4/c10-8-6(5-3-1-2-4-14-5)7(9(12)13)15-11-8/h5H,1-4H2,(H,12,13)
InChIKeyGGBHCXWKCQUZMF-UHFFFAOYSA-N
XLogP2.27
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115021305
4-ethyl-5-(oxan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 105482844
3,4-bis(oxan-2-yl)phthalic acid
CID 19893202
5-(oxan-2-yl)pyridine-3-carboxylic acid
CID 115025090
methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate
CID 178200817
3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid
CID 105464779
2-[5-(oxan-2-yl)-1,2,4-triazin-3-yl]acetic acid
CID 105480301
5-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991756
methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate
CID 165485565
2-(oxan-2-yl)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117134338
2-chloro-6-(oxan-2-yl)pyridin-3-amine
CID 115028133
5-(oxan-2-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 115033796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid (CID 105490287) is 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1onc(Cl)c1C1CCCCO1.
What is the InChIKey of 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is GGBHCXWKCQUZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c10-8-6(5-3-1-2-4-14-5)7(9(12)13)15-11-8/h5H,1-4H2,(H,12,13).
What are the key properties of 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid?
3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 231.63 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 105490287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).