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

C11H10ClN3O3 — CID 82786561

IUPAC(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate
SMILESCc1nonc1COC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H10ClN3O3/c1-6-10(15-18-14-6)5-17-11(16)7-2-3-9(13)8(12)4-7/h2-4H,5,13H2,1H3
InChIKeyFADRUTCNIQOKSO-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.97
Rot. Bonds3

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

(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate (PubChem CID 82786561) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate
PubChem CID82786561
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate
SMILESCc1nonc1COC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H10ClN3O3/c1-6-10(15-18-14-6)5-17-11(16)7-2-3-9(13)8(12)4-7/h2-4H,5,13H2,1H3
InChIKeyFADRUTCNIQOKSO-UHFFFAOYSA-N
XLogP1.97
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664
(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
CID 78998257
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate
CID 82787475
(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate
CID 82786378
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399
6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate?
The IUPAC name of (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate (CID 82786561) is (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate?
The canonical SMILES for (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate is Cc1nonc1COC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate?
The InChIKey is FADRUTCNIQOKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-6-10(15-18-14-6)5-17-11(16)7-2-3-9(13)8(12)4-7/h2-4H,5,13H2,1H3.
What are the key properties of (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate?
(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate has a molecular weight of 267.67 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82786561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).