(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate

C12H12ClN3O4 — CID 18147366

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1nc(C)no1
InChIInChI=1S/C12H12ClN3O4/c1-6-15-11(20-16-6)5-19-12(17)7-3-8(13)9(14)4-10(7)18-2/h3-4H,5,14H2,1-2H3
InChIKeyKAZDCDRABGDDLG-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.98
Rot. Bonds4

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 18147366) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID18147366
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1nc(C)no1
InChIInChI=1S/C12H12ClN3O4/c1-6-15-11(20-16-6)5-19-12(17)7-3-8(13)9(14)4-10(7)18-2/h3-4H,5,14H2,1-2H3
InChIKeyKAZDCDRABGDDLG-UHFFFAOYSA-N
XLogP1.98
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 119760302
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 18127735
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578280
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578291
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate
CID 31047257
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18147585
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
4-amino-5-chloro-2-methoxy-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide;hydrochloride
CID 119729329

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate (CID 18147366) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCc1nc(C)no1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is KAZDCDRABGDDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-6-15-11(20-16-6)5-19-12(17)7-3-8(13)9(14)4-10(7)18-2/h3-4H,5,14H2,1-2H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 297.70 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 18147366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).