2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline

C14H10Br2N4O — CID 114876714

IUPAC2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccncc1-c1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C14H10Br2N4O/c1-7-2-3-18-6-10(7)13-19-14(21-20-13)9-4-8(15)5-11(16)12(9)17/h2-6H,17H2,1H3
InChIKeyNQCVMGMCIFHSNA-UHFFFAOYSA-N
MW410.07 g/mol
LogP4.21
Rot. Bonds2

About 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline

2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 114876714) has the molecular formula C14H10Br2N4O and a molecular weight of 410.07 g/mol. Its IUPAC name is 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID114876714
Molecular FormulaC14H10Br2N4O
Molecular Weight410.07 g/mol
Exact Mass407.92
IUPAC Name2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccncc1-c1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C14H10Br2N4O/c1-7-2-3-18-6-10(7)13-19-14(21-20-13)9-4-8(15)5-11(16)12(9)17/h2-6H,17H2,1H3
InChIKeyNQCVMGMCIFHSNA-UHFFFAOYSA-N
XLogP4.21
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.07
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline (CID 114876714) is 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccncc1-c1noc(-c2cc(Br)cc(Br)c2N)n1.
What is the InChIKey of 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NQCVMGMCIFHSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N4O/c1-7-2-3-18-6-10(7)13-19-14(21-20-13)9-4-8(15)5-11(16)12(9)17/h2-6H,17H2,1H3.
What are the key properties of 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 410.07 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 114876714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).