3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline

C11H12ClN3O — CID 61398974

IUPAC3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCCc1noc(-c2ccc(N)cc2Cl)n1
InChIInChI=1S/C11H12ClN3O/c1-2-3-10-14-11(16-15-10)8-5-4-7(13)6-9(8)12/h4-6H,2-3,13H2,1H3
InChIKeyCEZGQLDUFVGIHM-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.92
Rot. Bonds3

About 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline

3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 61398974) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID61398974
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCCc1noc(-c2ccc(N)cc2Cl)n1
InChIInChI=1S/C11H12ClN3O/c1-2-3-10-14-11(16-15-10)8-5-4-7(13)6-9(8)12/h4-6H,2-3,13H2,1H3
InChIKeyCEZGQLDUFVGIHM-UHFFFAOYSA-N
XLogP2.92
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline (CID 61398974) is 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline is CCCc1noc(-c2ccc(N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is CEZGQLDUFVGIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-2-3-10-14-11(16-15-10)8-5-4-7(13)6-9(8)12/h4-6H,2-3,13H2,1H3.
What are the key properties of 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline?
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 237.69 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 61398974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).