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

C13H11BrN2O3 — CID 60791718

IUPAC2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C13H11BrN2O3/c14-8-3-1-7(2-4-8)5-11-15-12(19-16-11)9-6-10(9)13(17)18/h1-4,9-10H,5-6H2,(H,17,18)
InChIKeyAUZJNOXQYRKTIC-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.61
Rot. Bonds4

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

2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 60791718) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID60791718
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C13H11BrN2O3/c14-8-3-1-7(2-4-8)5-11-15-12(19-16-11)9-6-10(9)13(17)18/h1-4,9-10H,5-6H2,(H,17,18)
InChIKeyAUZJNOXQYRKTIC-UHFFFAOYSA-N
XLogP2.61
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 60791718) is 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is AUZJNOXQYRKTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-8-3-1-7(2-4-8)5-11-15-12(19-16-11)9-6-10(9)13(17)18/h1-4,9-10H,5-6H2,(H,17,18).
What are the key properties of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60791718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).