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

C14H14ClN3O5 — CID 24631218

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
SMILESCC(C)Cc1noc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14ClN3O5/c1-8(2)5-12-16-13(23-17-12)7-22-14(19)10-6-9(15)3-4-11(10)18(20)21/h3-4,6,8H,5,7H2,1-2H3
InChIKeyGHWGLEAGWVYXOZ-UHFFFAOYSA-N
MW339.74 g/mol
LogP3.19
Rot. Bonds6

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

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate (PubChem CID 24631218) has the molecular formula C14H14ClN3O5 and a molecular weight of 339.74 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
PubChem CID24631218
Molecular FormulaC14H14ClN3O5
Molecular Weight339.74 g/mol
Exact Mass339.06
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
SMILESCC(C)Cc1noc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14ClN3O5/c1-8(2)5-12-16-13(23-17-12)7-22-14(19)10-6-9(15)3-4-11(10)18(20)21/h3-4,6,8H,5,7H2,1-2H3
InChIKeyGHWGLEAGWVYXOZ-UHFFFAOYSA-N
XLogP3.19
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 53.19
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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 18165757
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55522681
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
CID 61053482
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
CID 55522592
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
(2-chloro-6-fluorophenyl)methyl 5-chloro-2-nitrobenzoate
CID 2602590

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate (CID 24631218) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate is CC(C)Cc1noc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
The InChIKey is GHWGLEAGWVYXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O5/c1-8(2)5-12-16-13(23-17-12)7-22-14(19)10-6-9(15)3-4-11(10)18(20)21/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate has a molecular weight of 339.74 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 24631218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).