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

C16H11ClN4O5 — CID 46526124

IUPAC1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc(-c2cccnc2)no1
InChIInChI=1S/C16H11ClN4O5/c1-9(15-19-14(20-26-15)10-3-2-6-18-8-10)25-16(22)12-7-11(17)4-5-13(12)21(23)24/h2-9H,1H3
InChIKeyUMEGBHFIVRRNEQ-UHFFFAOYSA-N
MW374.74 g/mol
LogP3.61
Rot. Bonds5

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

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate (PubChem CID 46526124) has the molecular formula C16H11ClN4O5 and a molecular weight of 374.74 g/mol. Its IUPAC name is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate
PubChem CID46526124
Molecular FormulaC16H11ClN4O5
Molecular Weight374.74 g/mol
Exact Mass374.04
IUPAC Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc(-c2cccnc2)no1
InChIInChI=1S/C16H11ClN4O5/c1-9(15-19-14(20-26-15)10-3-2-6-18-8-10)25-16(22)12-7-11(17)4-5-13(12)21(23)24/h2-9H,1H3
InChIKeyUMEGBHFIVRRNEQ-UHFFFAOYSA-N
XLogP3.61
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 53.61
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

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2,4-dichlorophenyl)acetate
CID 55547011
[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2-hydroxy-5-methylbenzoate
CID 52562250
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
CID 36911130
[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2,6-dimethoxybenzoate
CID 52562351
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-methylfuran-2-carboxylate
CID 46544316
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
5-[1-(2,4-dichlorophenoxy)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 2912632
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55562582
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl quinoline-2-carboxylate
CID 46688253
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 55528627
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2,2-diphenylacetate
CID 46688129
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate?
The IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate (CID 46526124) is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate is CC(OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc(-c2cccnc2)no1.
What is the InChIKey of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate?
The InChIKey is UMEGBHFIVRRNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O5/c1-9(15-19-14(20-26-15)10-3-2-6-18-8-10)25-16(22)12-7-11(17)4-5-13(12)21(23)24/h2-9H,1H3.
What are the key properties of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate?
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate has a molecular weight of 374.74 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 46526124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).