N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide

C17H17N3O4 — CID 45001038

IUPACN'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
SMILESCC(C)c1ccc(NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4/c1-11(2)12-6-8-13(9-7-12)18-16(21)17(22)19-14-4-3-5-15(10-14)20(23)24/h3-11H,1-2H3,(H,18,21)(H,19,22)
InChIKeyNHOGPHSJOLAEOE-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.30
Rot. Bonds4

About N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide

N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide (PubChem CID 45001038) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide.

Molecular Properties

Compound NameN'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
PubChem CID45001038
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
SMILESCC(C)c1ccc(NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4/c1-11(2)12-6-8-13(9-7-12)18-16(21)17(22)19-14-4-3-5-15(10-14)20(23)24/h3-11H,1-2H3,(H,18,21)(H,19,22)
InChIKeyNHOGPHSJOLAEOE-UHFFFAOYSA-N
XLogP3.30
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
N'-[(1S)-1-(2,3-dimethylphenyl)ethyl]-N-(3-nitrophenyl)oxamide
CID 95770462
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
2-methyl-N-(3-nitrophenyl)pent-2-enamide
CID 75895988

Frequently Asked Questions

What is the IUPAC name of N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide?
The IUPAC name of N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide (CID 45001038) is N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide.
What is the SMILES notation for N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide?
The canonical SMILES for N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide is CC(C)c1ccc(NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide?
The InChIKey is NHOGPHSJOLAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11(2)12-6-8-13(9-7-12)18-16(21)17(22)19-14-4-3-5-15(10-14)20(23)24/h3-11H,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide?
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide has a molecular weight of 327.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide is sourced from PubChem (CID 45001038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).