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

C17H12ClN3O6 — CID 8603987

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C17H12ClN3O6/c1-25-12-4-2-3-10(7-12)16-19-15(27-20-16)9-26-17(22)13-8-11(18)5-6-14(13)21(23)24/h2-8H,9H2,1H3
InChIKeyLSWKFRIQFFVAEN-UHFFFAOYSA-N
MW389.75 g/mol
LogP3.66
Rot. Bonds6

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

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate (PubChem CID 8603987) has the molecular formula C17H12ClN3O6 and a molecular weight of 389.75 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
PubChem CID8603987
Molecular FormulaC17H12ClN3O6
Molecular Weight389.75 g/mol
Exact Mass389.04
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C17H12ClN3O6/c1-25-12-4-2-3-10(7-12)16-19-15(27-20-16)9-26-17(22)13-8-11(18)5-6-14(13)21(23)24/h2-8H,9H2,1H3
InChIKeyLSWKFRIQFFVAEN-UHFFFAOYSA-N
XLogP3.66
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-nitrobenzoate
CID 9454687
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
CID 36911130
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927578
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 18199087
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate (CID 8603987) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate is COc1cccc(-c2noc(COC(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
The InChIKey is LSWKFRIQFFVAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O6/c1-25-12-4-2-3-10(7-12)16-19-15(27-20-16)9-26-17(22)13-8-11(18)5-6-14(13)21(23)24/h2-8H,9H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate has a molecular weight of 389.75 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 8603987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).