5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid

C12H11BrN2O3 — CID 103232915

IUPAC5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)no2)ccc1Br
InChIInChI=1S/C12H11BrN2O3/c1-7-4-8(2-3-10(7)13)14-6-9-5-11(12(16)17)15-18-9/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyBJJIYBWZPUEFPG-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.06
Rot. Bonds4

About 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid

5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103232915) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103232915
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)no2)ccc1Br
InChIInChI=1S/C12H11BrN2O3/c1-7-4-8(2-3-10(7)13)14-6-9-5-11(12(16)17)15-18-9/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyBJJIYBWZPUEFPG-UHFFFAOYSA-N
XLogP3.06
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-iodoanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103236781
N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950980
4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741978
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643683
5-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103246275
2-methyl-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419253
4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858
5-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103261415
5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 107799384
5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103242352
2,6-dibromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 107740455
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid (CID 103232915) is 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid is Cc1cc(NCc2cc(C(=O)O)no2)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is BJJIYBWZPUEFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7-4-8(2-3-10(7)13)14-6-9-5-11(12(16)17)15-18-9/h2-5,14H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103232915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).