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

C13H14ClN3O — CID 107925252

IUPAC4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1(C)CC1c1noc(-c2cc(N)ccc2Cl)n1
InChIInChI=1S/C13H14ClN3O/c1-13(2)6-9(13)11-16-12(18-17-11)8-5-7(15)3-4-10(8)14/h3-5,9H,6,15H2,1-2H3
InChIKeyWUUASONSNCUJDN-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.49
Rot. Bonds2

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

4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107925252) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107925252
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1(C)CC1c1noc(-c2cc(N)ccc2Cl)n1
InChIInChI=1S/C13H14ClN3O/c1-13(2)6-9(13)11-16-12(18-17-11)8-5-7(15)3-4-10(8)14/h3-5,9H,6,15H2,1-2H3
InChIKeyWUUASONSNCUJDN-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.49
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-chloro-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65412866
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114016525
4-chloro-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79077142
3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392148
2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 107925129
2-amino-6-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136938694
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560
5-bromo-2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136700964
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
4-chloro-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60861376
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136889877
4-chloro-3-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103442570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107925252) is 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline is CC1(C)CC1c1noc(-c2cc(N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WUUASONSNCUJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-13(2)6-9(13)11-16-12(18-17-11)8-5-7(15)3-4-10(8)14/h3-5,9H,6,15H2,1-2H3.
What are the key properties of 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline?
4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 263.73 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107925252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).