3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline

C14H15Cl2N3O — CID 107050900

IUPAC3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CCC(c2noc(-c3c(Cl)ccc(Cl)c3N)n2)C1
InChIInChI=1S/C14H15Cl2N3O/c1-7-2-3-8(6-7)13-18-14(20-19-13)11-9(15)4-5-10(16)12(11)17/h4-5,7-8H,2-3,6,17H2,1H3
InChIKeyPVIIHAVJRKDBQI-UHFFFAOYSA-N
MW312.20 g/mol
LogP4.53
Rot. Bonds2

About 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline

3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107050900) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107050900
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1CCC(c2noc(-c3c(Cl)ccc(Cl)c3N)n2)C1
InChIInChI=1S/C14H15Cl2N3O/c1-7-2-3-8(6-7)13-18-14(20-19-13)11-9(15)4-5-10(16)12(11)17/h4-5,7-8H,2-3,6,17H2,1H3
InChIKeyPVIIHAVJRKDBQI-UHFFFAOYSA-N
XLogP4.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 54.53
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

3-chloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65401426
4-chloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65401634
5-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65402043
2-chloro-6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 112707854
3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65400222
2-chloro-6-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050902
4-bromo-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65400419
5-methyl-3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65401023
2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113320
2-fluoro-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188328
3-[(E)-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340336
4-chloro-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65412866

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107050900) is 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline is CC1CCC(c2noc(-c3c(Cl)ccc(Cl)c3N)n2)C1.
What is the InChIKey of 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PVIIHAVJRKDBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-7-2-3-8(6-7)13-18-14(20-19-13)11-9(15)4-5-10(16)12(11)17/h4-5,7-8H,2-3,6,17H2,1H3.
What are the key properties of 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline?
3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 312.20 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107050900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).