3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one

C9H8ClN3O3 — CID 137256039

IUPAC3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(N)c(-c2noc(=O)[nH]2)cc1Cl
InChIInChI=1S/C9H8ClN3O3/c1-15-7-3-6(11)4(2-5(7)10)8-12-9(14)16-13-8/h2-3H,11H2,1H3,(H,12,13,14)
InChIKeyWEKAKZGIQMRNTR-UHFFFAOYSA-N
MW241.63 g/mol
LogP1.27
Rot. Bonds2

About 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one

3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 137256039) has the molecular formula C9H8ClN3O3 and a molecular weight of 241.63 g/mol. Its IUPAC name is 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID137256039
Molecular FormulaC9H8ClN3O3
Molecular Weight241.63 g/mol
Exact Mass241.03
IUPAC Name3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(N)c(-c2noc(=O)[nH]2)cc1Cl
InChIInChI=1S/C9H8ClN3O3/c1-15-7-3-6(11)4(2-5(7)10)8-12-9(14)16-13-8/h2-3H,11H2,1H3,(H,12,13,14)
InChIKeyWEKAKZGIQMRNTR-UHFFFAOYSA-N
XLogP1.27
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3,5-dichloro-2-hydroxyanilino)methyl]-2-methoxyphenyl]-4H-1,2,4-oxadiazol-5-one
CID 146342469
N-[5-chloro-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-4-methoxybenzamide
CID 135895153
2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline
CID 60786590
2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline
CID 61394101
6-(2,5-dichloro-4-methoxyphenyl)pyrimidin-4-amine
CID 95473457
4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline
CID 43614498
2-chloro-5-methoxy-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61412241
5-[5-chloro-4-methoxy-2-(methoxymethyl)phenyl]-1H-pyrazol-3-amine
CID 117422695
4-[5-chloro-4-methoxy-2-(methoxymethyl)phenyl]-1,2-oxazol-5-amine
CID 117425195
4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-2,5-dichlorophenyl)-2,5-dichloroaniline
CID 118162049
2-chloro-5-methoxy-4-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)aniline
CID 79795352
2-amino-4-(5-chloro-2-hydroxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406915

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one (CID 137256039) is 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one is COc1cc(N)c(-c2noc(=O)[nH]2)cc1Cl.
What is the InChIKey of 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WEKAKZGIQMRNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O3/c1-15-7-3-6(11)4(2-5(7)10)8-12-9(14)16-13-8/h2-3H,11H2,1H3,(H,12,13,14).
What are the key properties of 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one?
3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 241.63 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chloro-4-methoxyphenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137256039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).