5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole

C14H7BrN4O — CID 21058053

IUPAC5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2noc(-c3cccc(Br)c3)n2)nc1
InChIInChI=1S/C14H7BrN4O/c1-16-11-5-6-12(17-8-11)13-18-14(20-19-13)9-3-2-4-10(15)7-9/h2-8H
InChIKeyOWBYRZKHGQXPQS-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.11
Rot. Bonds2

About 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole

5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 21058053) has the molecular formula C14H7BrN4O and a molecular weight of 327.14 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole
PubChem CID21058053
Molecular FormulaC14H7BrN4O
Molecular Weight327.14 g/mol
Exact Mass325.98
IUPAC Name5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2noc(-c3cccc(Br)c3)n2)nc1
InChIInChI=1S/C14H7BrN4O/c1-16-11-5-6-12(17-8-11)13-18-14(20-19-13)9-3-2-4-10(15)7-9/h2-8H
InChIKeyOWBYRZKHGQXPQS-UHFFFAOYSA-N
XLogP4.11
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromophenyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 7354772
5-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811738
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480
3-[5-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenol
CID 55152491
5-(3-bromophenyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326705
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 62787081
3-(3-bromophenyl)-5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazole
CID 8895295
3-(3-bromophenyl)-5-(furan-2-yl)-1,2,4-oxadiazole
CID 2989048
5-(4-phenylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 838877
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
CID 61325038
3-(3-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 8895091

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole (CID 21058053) is 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole is [C-]#[N+]c1ccc(-c2noc(-c3cccc(Br)c3)n2)nc1.
What is the InChIKey of 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is OWBYRZKHGQXPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN4O/c1-16-11-5-6-12(17-8-11)13-18-14(20-19-13)9-3-2-4-10(15)7-9/h2-8H.
What are the key properties of 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole?
5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 327.14 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-(5-isocyano-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 21058053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).