N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide

C18H18N2O4 — CID 70682601

IUPACN-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-12(2)16(19-18(22)14-6-4-3-5-7-14)17(21)13-8-10-15(11-9-13)20(23)24/h3-12,16H,1-2H3,(H,19,22)
InChIKeyVMNVUJVEHZEIDG-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.23
Rot. Bonds6

About N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide

N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide (PubChem CID 70682601) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
PubChem CID70682601
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-12(2)16(19-18(22)14-6-4-3-5-7-14)17(21)13-8-10-15(11-9-13)20(23)24/h3-12,16H,1-2H3,(H,19,22)
InChIKeyVMNVUJVEHZEIDG-UHFFFAOYSA-N
XLogP3.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide (CID 70682601) is N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide?
The InChIKey is VMNVUJVEHZEIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(2)16(19-18(22)14-6-4-3-5-7-14)17(21)13-8-10-15(11-9-13)20(23)24/h3-12,16H,1-2H3,(H,19,22).
What are the key properties of N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide?
N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide has a molecular weight of 326.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 70682601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).