(3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C15H14ClN3O5 — CID 36582524

IUPAC(3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCCCc1noc(COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H14ClN3O5/c1-2-3-13-17-14(24-18-13)9-23-15(20)7-5-10-4-6-11(16)12(8-10)19(21)22/h4-8H,2-3,9H2,1H3/b7-5+
InChIKeySNZBOYBWFDPOEK-FNORWQNLSA-N
MW351.75 g/mol
LogP3.34
Rot. Bonds7

About (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

(3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 36582524) has the molecular formula C15H14ClN3O5 and a molecular weight of 351.75 g/mol. Its IUPAC name is (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID36582524
Molecular FormulaC15H14ClN3O5
Molecular Weight351.75 g/mol
Exact Mass351.06
IUPAC Name(3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCCCc1noc(COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H14ClN3O5/c1-2-3-13-17-14(24-18-13)9-23-15(20)7-5-10-4-6-11(16)12(8-10)19(21)22/h4-8H,2-3,9H2,1H3/b7-5+
InChIKeySNZBOYBWFDPOEK-FNORWQNLSA-N
XLogP3.34
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 36582524) is (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is CCCc1noc(COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is SNZBOYBWFDPOEK-FNORWQNLSA-N. The full InChI is InChI=1S/C15H14ClN3O5/c1-2-3-13-17-14(24-18-13)9-23-15(20)7-5-10-4-6-11(16)12(8-10)19(21)22/h4-8H,2-3,9H2,1H3/b7-5+.
What are the key properties of (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
(3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 351.75 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 36582524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).