N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H17N3O4 — CID 11958540

IUPACN-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1
InChIInChI=1S/C18H17N3O4/c1-12-2-4-13(5-3-12)11-19-18(22)17-10-16(20-25-17)14-6-8-15(9-7-14)21(23)24/h2-9,17H,10-11H2,1H3,(H,19,22)
InChIKeyIODRJNKGKAZISV-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.71
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 11958540) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID11958540
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(CNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1
InChIInChI=1S/C18H17N3O4/c1-12-2-4-13(5-3-12)11-19-18(22)17-10-16(20-25-17)14-6-8-15(9-7-14)21(23)24/h2-9,17H,10-11H2,1H3,(H,19,22)
InChIKeyIODRJNKGKAZISV-UHFFFAOYSA-N
XLogP2.71
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 11958540) is N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccc(CNC(=O)C2CC(c3ccc([N+](=O)[O-])cc3)=NO2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is IODRJNKGKAZISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12-2-4-13(5-3-12)11-19-18(22)17-10-16(20-25-17)14-6-8-15(9-7-14)21(23)24/h2-9,17H,10-11H2,1H3,(H,19,22).
What are the key properties of N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11958540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).