[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate

C20H17BrN4O6 — CID 27970235

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H17BrN4O6/c21-14-3-1-2-13(10-14)19-22-18(31-23-19)12-30-20(26)16-11-15(25(27)28)4-5-17(16)24-6-8-29-9-7-24/h1-5,10-11H,6-9,12H2
InChIKeyOCPAQHHNBIKTLM-UHFFFAOYSA-N
MW489.28 g/mol
LogP3.60
Rot. Bonds6

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

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 27970235) has the molecular formula C20H17BrN4O6 and a molecular weight of 489.28 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID27970235
Molecular FormulaC20H17BrN4O6
Molecular Weight489.28 g/mol
Exact Mass488.03
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H17BrN4O6/c21-14-3-1-2-13(10-14)19-22-18(31-23-19)12-30-20(26)16-11-15(25(27)28)4-5-17(16)24-6-8-29-9-7-24/h1-5,10-11H,6-9,12H2
InChIKeyOCPAQHHNBIKTLM-UHFFFAOYSA-N
XLogP3.60
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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 2-morpholin-4-yl-5-nitrobenzoate
CID 55488294
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 55544923
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46528687
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 43046218
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7922230
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate (CID 27970235) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCc1nc(-c2cccc(Br)c2)no1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is OCPAQHHNBIKTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O6/c21-14-3-1-2-13(10-14)19-22-18(31-23-19)12-30-20(26)16-11-15(25(27)28)4-5-17(16)24-6-8-29-9-7-24/h1-5,10-11H,6-9,12H2.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 489.28 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 27970235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).