(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide

C13H11N3O4 — CID 45284592

IUPAC(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)on1
InChIInChI=1S/C13H11N3O4/c1-9-7-13(20-15-9)14-12(17)6-5-10-3-2-4-11(8-10)16(18)19/h2-8H,1H3,(H,14,17)/b6-5+
InChIKeyJEPJZZYMAPGAGO-AATRIKPKSA-N
MW273.25 g/mol
LogP2.54
Rot. Bonds4

About (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 45284592) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID45284592
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)on1
InChIInChI=1S/C13H11N3O4/c1-9-7-13(20-15-9)14-12(17)6-5-10-3-2-4-11(8-10)16(18)19/h2-8H,1H3,(H,14,17)/b6-5+
InChIKeyJEPJZZYMAPGAGO-AATRIKPKSA-N
XLogP2.54
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-1,2-oxazol-5-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 75110444
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 45284592) is (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)on1.
What is the InChIKey of (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JEPJZZYMAPGAGO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-9-7-13(20-15-9)14-12(17)6-5-10-3-2-4-11(8-10)16(18)19/h2-8H,1H3,(H,14,17)/b6-5+.
What are the key properties of (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 273.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 45284592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).