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

C15H9ClN4O5 — CID 36911130

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
SMILESO=C(OCc1nc(-c2cccnc2)no1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9ClN4O5/c16-10-3-4-11(12(6-10)20(22)23)15(21)24-8-13-18-14(19-25-13)9-2-1-5-17-7-9/h1-7H,8H2
InChIKeyOOGGGUIGCMGMQU-UHFFFAOYSA-N
MW360.71 g/mol
LogP3.05
Rot. Bonds5

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

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate (PubChem CID 36911130) has the molecular formula C15H9ClN4O5 and a molecular weight of 360.71 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
PubChem CID36911130
Molecular FormulaC15H9ClN4O5
Molecular Weight360.71 g/mol
Exact Mass360.03
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
SMILESO=C(OCc1nc(-c2cccnc2)no1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9ClN4O5/c16-10-3-4-11(12(6-10)20(22)23)15(21)24-8-13-18-14(19-25-13)9-2-1-5-17-7-9/h1-7H,8H2
InChIKeyOOGGGUIGCMGMQU-UHFFFAOYSA-N
XLogP3.05
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.71
LogP ≤ 53.05
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 5-chloro-2-nitrobenzoate
CID 8603987
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
CID 29491110
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate
CID 46526124
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
[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 3-methyl-4-nitrobenzoate
CID 9417957
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55486745
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 29429185
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-chlorophenyl)propanoate
CID 71900087

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate (CID 36911130) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate is O=C(OCc1nc(-c2cccnc2)no1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate?
The InChIKey is OOGGGUIGCMGMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O5/c16-10-3-4-11(12(6-10)20(22)23)15(21)24-8-13-18-14(19-25-13)9-2-1-5-17-7-9/h1-7H,8H2.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate has a molecular weight of 360.71 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 36911130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).