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

C12H12ClN3O — CID 65422097

IUPAC4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CC1c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H12ClN3O/c1-6-4-8(6)11-15-12(17-16-11)9-5-7(13)2-3-10(9)14/h2-3,5-6,8H,4,14H2,1H3
InChIKeyNAYHDHQJCTYHPR-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.10
Rot. Bonds2

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

4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65422097) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65422097
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CC1c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H12ClN3O/c1-6-4-8(6)11-15-12(17-16-11)9-5-7(13)2-3-10(9)14/h2-3,5-6,8H,4,14H2,1H3
InChIKeyNAYHDHQJCTYHPR-UHFFFAOYSA-N
XLogP3.10
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65421875
4-chloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65401634
4,5-dimethoxy-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65419919
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 29269319
4-chloro-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788895
5-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811688
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 55229981
4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65400419
4-chloro-2-(4,5-dimethyl-1,3-oxazol-2-yl)aniline
CID 82473101
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704550
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65422097) is 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline is CC1CC1c1noc(-c2cc(Cl)ccc2N)n1.
What is the InChIKey of 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NAYHDHQJCTYHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-6-4-8(6)11-15-12(17-16-11)9-5-7(13)2-3-10(9)14/h2-3,5-6,8H,4,14H2,1H3.
What are the key properties of 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 249.70 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65422097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).