N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide

C16H16N2O4 — CID 889390

IUPACN-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-3-22-13-9-7-12(8-10-13)17-16(19)14-6-4-5-11(2)15(14)18(20)21/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyNDXHIWMKCVKMTL-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.55
Rot. Bonds5

About N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide

N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide (PubChem CID 889390) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
PubChem CID889390
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-3-22-13-9-7-12(8-10-13)17-16(19)14-6-4-5-11(2)15(14)18(20)21/h4-10H,3H2,1-2H3,(H,17,19)
InChIKeyNDXHIWMKCVKMTL-UHFFFAOYSA-N
XLogP3.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.55
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

3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
N-(4-ethoxyphenyl)-2-methylbenzamide
CID 710558
N-(4-ethoxyphenyl)-2-methoxy-3-methylbenzamide
CID 883648
N-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 4941456
N-[4-(dipropylsulfamoyl)phenyl]-3-methyl-2-nitrobenzamide
CID 1307165
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
N-[4-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17130519

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide (CID 889390) is N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide is CCOc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide?
The InChIKey is NDXHIWMKCVKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-22-13-9-7-12(8-10-13)17-16(19)14-6-4-5-11(2)15(14)18(20)21/h4-10H,3H2,1-2H3,(H,17,19).
What are the key properties of N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide?
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide has a molecular weight of 300.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 889390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).