2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C11H10BrNO3 — CID 115061186

IUPAC2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2ccccc2Br)=N1
InChIInChI=1S/C11H10BrNO3/c12-8-4-2-1-3-7(8)5-10-13-9(6-16-10)11(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyLBCWFMXXTKQJPT-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.87
Rot. Bonds3

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

2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 115061186) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID115061186
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2ccccc2Br)=N1
InChIInChI=1S/C11H10BrNO3/c12-8-4-2-1-3-7(8)5-10-13-9(6-16-10)11(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyLBCWFMXXTKQJPT-UHFFFAOYSA-N
XLogP1.87
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 115062223
2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061230
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
2-[2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]ethanamine
CID 115060872
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 67144523
2-[2-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]ethanamine
CID 115061171
2-[(2-bromophenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 82378595
2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
CID 115061146
2-[(2-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066444
2-(2-bromophenyl)acetyl bromide
CID 87290551
(4R)-2-(2-bromophenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 10968064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 115061186) is 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)C1COC(Cc2ccccc2Br)=N1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is LBCWFMXXTKQJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-8-4-2-1-3-7(8)5-10-13-9(6-16-10)11(14)15/h1-4,9H,5-6H2,(H,14,15).
What are the key properties of 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115061186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).