5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid

C13H11NO4 — CID 117364332

IUPAC5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)COCC3)on1
InChIInChI=1S/C13H11NO4/c15-13(16)11-6-12(18-14-11)9-2-1-8-3-4-17-7-10(8)5-9/h1-2,5-6H,3-4,7H2,(H,15,16)
InChIKeyDEBJEMPDNLFIGA-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.11
Rot. Bonds2

About 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid

5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117364332) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117364332
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)COCC3)on1
InChIInChI=1S/C13H11NO4/c15-13(16)11-6-12(18-14-11)9-2-1-8-3-4-17-7-10(8)5-9/h1-2,5-6H,3-4,7H2,(H,15,16)
InChIKeyDEBJEMPDNLFIGA-UHFFFAOYSA-N
XLogP2.11
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dihydro-1H-isochromen-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117399136
5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117433591
5-[4-(carbamoylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117369563
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-(3-hydroxy-4-iodophenyl)-1,2-oxazole-3-carboxylic acid
CID 155392679
5-(3,4-dihydro-1H-isochromen-6-yl)-2-methyltriazole-4-carboxylic acid
CID 167931978
5-(1,3-dihydro-2-benzofuran-5-yl)-1,2-oxazol-3-amine
CID 66200815
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117457565
5-(2,3-dimethyl-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylic acid
CID 115003560
5-(3-methyl-1H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 82387136
5-[4-(oxetan-3-ylsulfanyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117444036
5-(1-benzofuran-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117329817

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid (CID 117364332) is 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)COCC3)on1.
What is the InChIKey of 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is DEBJEMPDNLFIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-13(16)11-6-12(18-14-11)9-2-1-8-3-4-17-7-10(8)5-9/h1-2,5-6H,3-4,7H2,(H,15,16).
What are the key properties of 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid?
5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isochromen-7-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117364332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).