N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C18H14N4O4 — CID 73340011

IUPACN-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C18H14N4O4/c23-16(10-9-14-7-4-8-15(11-14)22(24)25)19-18-21-20-17(26-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,21,23)
InChIKeyBLUWAUHUGMIPBN-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.22
Rot. Bonds6

About N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 73340011) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID73340011
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC NameN-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C18H14N4O4/c23-16(10-9-14-7-4-8-15(11-14)22(24)25)19-18-21-20-17(26-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,21,23)
InChIKeyBLUWAUHUGMIPBN-UHFFFAOYSA-N
XLogP3.22
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 75272819
(E)-N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-phenylprop-2-enamide
CID 16917343
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
(E)-3-(3-nitrophenyl)-N-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 6072933
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3604057
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 73340027
3-phenyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74907270
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 74908813
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 43973168
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 73340011) is N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nnc(Cc2ccccc2)o1.
What is the InChIKey of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is BLUWAUHUGMIPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-16(10-9-14-7-4-8-15(11-14)22(24)25)19-18-21-20-17(26-18)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,21,23).
What are the key properties of N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 350.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 73340011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).