3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide

C15H17N3O4 — CID 87004960

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide
SMILESCc1noc(C)c1CCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-13(11(2)22-17-10)7-8-15(19)16-9-12-5-3-4-6-14(12)18(20)21/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyVNDFJJGZFRBZHS-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.45
Rot. Bonds6

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide (PubChem CID 87004960) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide
PubChem CID87004960
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide
SMILESCc1noc(C)c1CCC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-13(11(2)22-17-10)7-8-15(19)16-9-12-5-3-4-6-14(12)18(20)21/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyVNDFJJGZFRBZHS-UHFFFAOYSA-N
XLogP2.45
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]propanamide
CID 110908981
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
CID 55798683
2-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]phenyl]acetic acid
CID 119218412
(2-nitrophenyl)methylcarbamic acid
CID 18621803
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(8-hydroxyquinolin-7-yl)methyl]propanamide
CID 127266617
N-(2,6-diethylphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 30843324
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110650465
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-pyridin-2-ylsulfanylethyl)propanamide
CID 74236898
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47413238
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120701579
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide (CID 87004960) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide is Cc1noc(C)c1CCC(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide?
The InChIKey is VNDFJJGZFRBZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-13(11(2)22-17-10)7-8-15(19)16-9-12-5-3-4-6-14(12)18(20)21/h3-6H,7-9H2,1-2H3,(H,16,19).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide has a molecular weight of 303.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 87004960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).