3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline

C12H11Cl2N3O — CID 47063641

IUPAC3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1ccc(NCc2nc(C3CC3)no2)cc1Cl
InChIInChI=1S/C12H11Cl2N3O/c13-9-4-3-8(5-10(9)14)15-6-11-16-12(17-18-11)7-1-2-7/h3-5,7,15H,1-2,6H2
InChIKeyIMOBNMFFQXHVFI-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.87
Rot. Bonds4

About 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline

3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 47063641) has the molecular formula C12H11Cl2N3O and a molecular weight of 284.15 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID47063641
Molecular FormulaC12H11Cl2N3O
Molecular Weight284.15 g/mol
Exact Mass283.03
IUPAC Name3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1ccc(NCc2nc(C3CC3)no2)cc1Cl
InChIInChI=1S/C12H11Cl2N3O/c13-9-4-3-8(5-10(9)14)15-6-11-16-12(17-18-11)7-1-2-7/h3-5,7,15H,1-2,6H2
InChIKeyIMOBNMFFQXHVFI-UHFFFAOYSA-N
XLogP3.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 47063641) is 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline is Clc1ccc(NCc2nc(C3CC3)no2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is IMOBNMFFQXHVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O/c13-9-4-3-8(5-10(9)14)15-6-11-16-12(17-18-11)7-1-2-7/h3-5,7,15H,1-2,6H2.
What are the key properties of 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 284.15 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 47063641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).