(1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

C14H12BrN3O3 — CID 104963101

IUPAC(1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ccc(Br)cn2)no1
InChIInChI=1S/C14H12BrN3O3/c15-8-5-6-11(16-7-8)12-17-13(21-18-12)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,19,20)/t9-,10+/m1/s1
InChIKeyRJVKGVOTJWAMNV-ZJUUUORDSA-N
MW350.17 g/mol
LogP3.03
Rot. Bonds3

About (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963101) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104963101
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name(1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ccc(Br)cn2)no1
InChIInChI=1S/C14H12BrN3O3/c15-8-5-6-11(16-7-8)12-17-13(21-18-12)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,19,20)/t9-,10+/m1/s1
InChIKeyRJVKGVOTJWAMNV-ZJUUUORDSA-N
XLogP3.03
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 104963101) is (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc(-c2ccc(Br)cn2)no1.
What is the InChIKey of (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RJVKGVOTJWAMNV-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-8-5-6-11(16-7-8)12-17-13(21-18-12)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,19,20)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 350.17 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).