N-(2,6-diethylphenyl)-3-nitrobenzamide

C17H18N2O3 — CID 731505

IUPACN-(2,6-diethylphenyl)-3-nitrobenzamide
SMILESCCc1cccc(CC)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-3-12-7-5-8-13(4-2)16(12)18-17(20)14-9-6-10-15(11-14)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20)
InChIKeyNBGFAIQGKHOANV-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.97
Rot. Bonds5

About N-(2,6-diethylphenyl)-3-nitrobenzamide

N-(2,6-diethylphenyl)-3-nitrobenzamide (PubChem CID 731505) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-3-nitrobenzamide
PubChem CID731505
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-(2,6-diethylphenyl)-3-nitrobenzamide
SMILESCCc1cccc(CC)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3/c1-3-12-7-5-8-13(4-2)16(12)18-17(20)14-9-6-10-15(11-14)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20)
InChIKeyNBGFAIQGKHOANV-UHFFFAOYSA-N
XLogP3.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
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3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47076563
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-3-nitrobenzamide?
The IUPAC name of N-(2,6-diethylphenyl)-3-nitrobenzamide (CID 731505) is N-(2,6-diethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-3-nitrobenzamide?
The canonical SMILES for N-(2,6-diethylphenyl)-3-nitrobenzamide is CCc1cccc(CC)c1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-diethylphenyl)-3-nitrobenzamide?
The InChIKey is NBGFAIQGKHOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-12-7-5-8-13(4-2)16(12)18-17(20)14-9-6-10-15(11-14)19(21)22/h5-11H,3-4H2,1-2H3,(H,18,20).
What are the key properties of N-(2,6-diethylphenyl)-3-nitrobenzamide?
N-(2,6-diethylphenyl)-3-nitrobenzamide has a molecular weight of 298.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 731505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).