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

C11H8Cl2N4O — CID 79786155

IUPACN-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(-c2ncc(Cl)cc2Cl)no1
InChIInChI=1S/C11H8Cl2N4O/c1-2-3-14-6-9-16-11(17-18-9)10-8(13)4-7(12)5-15-10/h1,4-5,14H,3,6H2
InChIKeyLARFCUCBUDFWLB-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.16
Rot. Bonds4

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

N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 79786155) has the molecular formula C11H8Cl2N4O and a molecular weight of 283.12 g/mol. Its IUPAC name is N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID79786155
Molecular FormulaC11H8Cl2N4O
Molecular Weight283.12 g/mol
Exact Mass282.01
IUPAC NameN-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(-c2ncc(Cl)cc2Cl)no1
InChIInChI=1S/C11H8Cl2N4O/c1-2-3-14-6-9-16-11(17-18-9)10-8(13)4-7(12)5-15-10/h1,4-5,14H,3,6H2
InChIKeyLARFCUCBUDFWLB-UHFFFAOYSA-N
XLogP2.16
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 79786155) is N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(-c2ncc(Cl)cc2Cl)no1.
What is the InChIKey of N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is LARFCUCBUDFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O/c1-2-3-14-6-9-16-11(17-18-9)10-8(13)4-7(12)5-15-10/h1,4-5,14H,3,6H2.
What are the key properties of N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 283.12 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 79786155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).