[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate

C19H15N3O5 — CID 7852536

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccccc1-c1noc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H15N3O5/c1-13-4-2-3-5-16(13)19-20-17(27-21-19)12-26-18(23)11-8-14-6-9-15(10-7-14)22(24)25/h2-11H,12H2,1H3/b11-8+
InChIKeyRJHYMQCTZLVBLI-DHZHZOJOSA-N
MW365.35 g/mol
LogP3.71
Rot. Bonds6

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852536) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852536
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccccc1-c1noc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H15N3O5/c1-13-4-2-3-5-16(13)19-20-17(27-21-19)12-26-18(23)11-8-14-6-9-15(10-7-14)22(24)25/h2-11H,12H2,1H3/b11-8+
InChIKeyRJHYMQCTZLVBLI-DHZHZOJOSA-N
XLogP3.71
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961818
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-nitrophenoxy)acetate
CID 7769907
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622554
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601130
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665468
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
ethyl (E)-3-[4-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]prop-2-enoate
CID 52702881
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
CID 3933408
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8647820

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852536) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1ccccc1-c1noc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is RJHYMQCTZLVBLI-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-13-4-2-3-5-16(13)19-20-17(27-21-19)12-26-18(23)11-8-14-6-9-15(10-7-14)22(24)25/h2-11H,12H2,1H3/b11-8+.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 365.35 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).