N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide

C18H14N4O4 — CID 171136454

IUPACN-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H14N4O4/c23-16(11-6-13-4-2-1-3-5-13)19-12-17-20-18(21-26-17)14-7-9-15(10-8-14)22(24)25/h1-11H,12H2,(H,19,23)
InChIKeyPCXVLRYYYKLXOH-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.97
Rot. Bonds6

About N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide

N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 171136454) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
PubChem CID171136454
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC NameN-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C18H14N4O4/c23-16(11-6-13-4-2-1-3-5-13)19-12-17-20-18(21-26-17)14-7-9-15(10-8-14)22(24)25/h1-11H,12H2,(H,19,23)
InChIKeyPCXVLRYYYKLXOH-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
CID 83279134
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 83279994
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8836733
(E)-3-(2-methoxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874819
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 99995976
(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 16867702
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108737566

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide (CID 171136454) is N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NCc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is PCXVLRYYYKLXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-16(11-6-13-4-2-1-3-5-13)19-12-17-20-18(21-26-17)14-7-9-15(10-8-14)22(24)25/h1-11H,12H2,(H,19,23).
What are the key properties of N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide?
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 350.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171136454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).