N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

C11H11BrN4O — CID 113398106

IUPACN-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2ccc(Br)cn2)no1
InChIInChI=1S/C11H11BrN4O/c1-2-5-13-7-10-15-11(16-17-10)9-4-3-8(12)6-14-9/h2-4,6,13H,1,5,7H2
InChIKeyAHNFMRFHGYDTKF-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.17
Rot. Bonds5

About N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 113398106) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID113398106
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC NameN-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2ccc(Br)cn2)no1
InChIInChI=1S/C11H11BrN4O/c1-2-5-13-7-10-15-11(16-17-10)9-4-3-8(12)6-14-9/h2-4,6,13H,1,5,7H2
InChIKeyAHNFMRFHGYDTKF-UHFFFAOYSA-N
XLogP2.17
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 113398106) is N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCNCc1nc(-c2ccc(Br)cn2)no1.
What is the InChIKey of N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is AHNFMRFHGYDTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-2-5-13-7-10-15-11(16-17-10)9-4-3-8(12)6-14-9/h2-4,6,13H,1,5,7H2.
What are the key properties of N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 295.14 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 113398106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).