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

C11H8ClN3O5 — CID 31047836

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
SMILESCc1noc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8ClN3O5/c1-6-13-10(20-14-6)5-19-11(16)7-2-3-8(12)9(4-7)15(17)18/h2-4H,5H2,1H3
InChIKeyHCNCEKWAACYMON-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.30
Rot. Bonds4

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

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate (PubChem CID 31047836) has the molecular formula C11H8ClN3O5 and a molecular weight of 297.65 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
PubChem CID31047836
Molecular FormulaC11H8ClN3O5
Molecular Weight297.65 g/mol
Exact Mass297.02
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
SMILESCc1noc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8ClN3O5/c1-6-13-10(20-14-6)5-19-11(16)7-2-3-8(12)9(4-7)15(17)18/h2-4H,5H2,1H3
InChIKeyHCNCEKWAACYMON-UHFFFAOYSA-N
XLogP2.30
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate
CID 100765084
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 18147223
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate (CID 31047836) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate is Cc1noc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
The InChIKey is HCNCEKWAACYMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5/c1-6-13-10(20-14-6)5-19-11(16)7-2-3-8(12)9(4-7)15(17)18/h2-4H,5H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate has a molecular weight of 297.65 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 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-chloro-3-nitrobenzoate is sourced from PubChem (CID 31047836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).