N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide

C17H18N2O4 — CID 4940473

IUPACN-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
SMILESCC(C)COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4/c1-12(2)11-23-14-9-7-13(8-10-14)18-17(20)15-5-3-4-6-16(15)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyGAZYPLUVGFLZTL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.88
Rot. Bonds6

About N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide

N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide (PubChem CID 4940473) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
PubChem CID4940473
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
SMILESCC(C)COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4/c1-12(2)11-23-14-9-7-13(8-10-14)18-17(20)15-5-3-4-6-16(15)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyGAZYPLUVGFLZTL-UHFFFAOYSA-N
XLogP3.88
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.88
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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Related Compounds

N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
N-[4-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17130519
2-ethoxy-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 4940660
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
2-nitro-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 141275172
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide (CID 4940473) is N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide is CC(C)COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide?
The InChIKey is GAZYPLUVGFLZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(2)11-23-14-9-7-13(8-10-14)18-17(20)15-5-3-4-6-16(15)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20).
What are the key properties of N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide?
N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 4940473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).