2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid

C12H12BrNO3 — CID 115061150

IUPAC2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)CC1COC(Cc2cccc(Br)c2)=N1
InChIInChI=1S/C12H12BrNO3/c13-9-3-1-2-8(4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,10H,5-7H2,(H,15,16)
InChIKeyIGXVZMNYBKVOIA-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid

2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid (PubChem CID 115061150) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
PubChem CID115061150
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)CC1COC(Cc2cccc(Br)c2)=N1
InChIInChI=1S/C12H12BrNO3/c13-9-3-1-2-8(4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,10H,5-7H2,(H,15,16)
InChIKeyIGXVZMNYBKVOIA-UHFFFAOYSA-N
XLogP2.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
CID 115061146
2-benzyl-4-butyl-4,5-dihydro-1,3-oxazole
CID 159605678
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid
CID 87093261
2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065887
1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone
CID 115086653
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
2-(3-bromophenyl)acetate
CID 3608673
2-[(2-bromophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061186
2-[4-(3-bromophenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethanamine
CID 84712359
bromo 2-(3-bromophenyl)acetate
CID 174910278
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid (CID 115061150) is 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid is O=C(O)CC1COC(Cc2cccc(Br)c2)=N1.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
The InChIKey is IGXVZMNYBKVOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-3-1-2-8(4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,10H,5-7H2,(H,15,16).
What are the key properties of 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid?
2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid has a molecular weight of 298.14 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 115061150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).