3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline

C14H9Cl2N3O — CID 62100293

IUPAC3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccccc3Cl)no2)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3O/c15-11-4-2-1-3-9(11)13-18-14(20-19-13)10-6-5-8(17)7-12(10)16/h1-7H,17H2
InChIKeyCLVZAOPWJLGTOB-UHFFFAOYSA-N
MW306.15 g/mol
LogP4.29
Rot. Bonds2

About 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline

3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62100293) has the molecular formula C14H9Cl2N3O and a molecular weight of 306.15 g/mol. Its IUPAC name is 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62100293
Molecular FormulaC14H9Cl2N3O
Molecular Weight306.15 g/mol
Exact Mass305.01
IUPAC Name3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccccc3Cl)no2)c(Cl)c1
InChIInChI=1S/C14H9Cl2N3O/c15-11-4-2-1-3-9(11)13-18-14(20-19-13)10-6-5-8(17)7-12(10)16/h1-7H,17H2
InChIKeyCLVZAOPWJLGTOB-UHFFFAOYSA-N
XLogP4.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 54.29
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-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 62100293) is 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ccccc3Cl)no2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is CLVZAOPWJLGTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O/c15-11-4-2-1-3-9(11)13-18-14(20-19-13)10-6-5-8(17)7-12(10)16/h1-7H,17H2.
What are the key properties of 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 306.15 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62100293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).