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

C12H12BrN3O3 — CID 167828976

IUPAC2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
SMILESCc1nc(CNC(C(=O)O)c2ccccc2Br)no1
InChIInChI=1S/C12H12BrN3O3/c1-7-15-10(16-19-7)6-14-11(12(17)18)8-4-2-3-5-9(8)13/h2-5,11,14H,6H2,1H3,(H,17,18)
InChIKeyUDUXNCBUPQPAMM-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.06
Rot. Bonds5

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

2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid (PubChem CID 167828976) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
PubChem CID167828976
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid
SMILESCc1nc(CNC(C(=O)O)c2ccccc2Br)no1
InChIInChI=1S/C12H12BrN3O3/c1-7-15-10(16-19-7)6-14-11(12(17)18)8-4-2-3-5-9(8)13/h2-5,11,14H,6H2,1H3,(H,17,18)
InChIKeyUDUXNCBUPQPAMM-UHFFFAOYSA-N
XLogP2.06
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 107911793
2-(2-bromophenyl)-2-(butylamino)acetic acid
CID 84747018
(1S)-1-(2-chlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103916398
(2R)-2-(2-bromophenyl)-2-(2-methoxyethylamino)acetic acid
CID 94479863
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-phenylpropan-2-amine
CID 114015027
2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 54892942
1-(2,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 106391621
ethyl 2-(benzylamino)-2-(2-bromophenyl)acetate
CID 60992016
2-bromo-6-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746575
1-(2-ethoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103913111
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanamide
CID 107911409
2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol
CID 107234134

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid?
The IUPAC name of 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid (CID 167828976) is 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid.
What is the SMILES notation for 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid?
The canonical SMILES for 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid is Cc1nc(CNC(C(=O)O)c2ccccc2Br)no1.
What is the InChIKey of 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid?
The InChIKey is UDUXNCBUPQPAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-7-15-10(16-19-7)6-14-11(12(17)18)8-4-2-3-5-9(8)13/h2-5,11,14H,6H2,1H3,(H,17,18).
What are the key properties of 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid?
2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid has a molecular weight of 326.15 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]acetic acid is sourced from PubChem (CID 167828976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).