3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid

C13H16N2O4 — CID 82063191

IUPAC3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCCN(CC)Cn1c(=O)oc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16N2O4/c1-3-14(4-2)8-15-10-6-5-9(12(16)17)7-11(10)19-13(15)18/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyWPNVWEQTHRSWET-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.59
Rot. Bonds5

About 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid

3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid (PubChem CID 82063191) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
PubChem CID82063191
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCCN(CC)Cn1c(=O)oc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16N2O4/c1-3-14(4-2)8-15-10-6-5-9(12(16)17)7-11(10)19-13(15)18/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyWPNVWEQTHRSWET-UHFFFAOYSA-N
XLogP1.59
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404
3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 93211222
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24745064
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 114874044
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid (CID 82063191) is 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid is CCN(CC)Cn1c(=O)oc2cc(C(=O)O)ccc21.
What is the InChIKey of 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is WPNVWEQTHRSWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-14(4-2)8-15-10-6-5-9(12(16)17)7-11(10)19-13(15)18/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid?
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 82063191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).