N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide

C16H15N3O6 — CID 619796

IUPACN-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide
SMILESCN(CCOc1ccccc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6/c1-17(7-8-25-15-5-3-2-4-6-15)16(20)12-9-13(18(21)22)11-14(10-12)19(23)24/h2-6,9-11H,7-8H2,1H3
InChIKeyFKWAYLIFHQRYAQ-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.65
Rot. Bonds7

About N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide

N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide (PubChem CID 619796) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide.

Molecular Properties

Compound NameN-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide
PubChem CID619796
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide
SMILESCN(CCOc1ccccc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6/c1-17(7-8-25-15-5-3-2-4-6-15)16(20)12-9-13(18(21)22)11-14(10-12)19(23)24/h2-6,9-11H,7-8H2,1H3
InChIKeyFKWAYLIFHQRYAQ-UHFFFAOYSA-N
XLogP2.65
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide?
The IUPAC name of N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide (CID 619796) is N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide.
What is the SMILES notation for N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide?
The canonical SMILES for N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide is CN(CCOc1ccccc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide?
The InChIKey is FKWAYLIFHQRYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-17(7-8-25-15-5-3-2-4-6-15)16(20)12-9-13(18(21)22)11-14(10-12)19(23)24/h2-6,9-11H,7-8H2,1H3.
What are the key properties of N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide?
N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide has a molecular weight of 345.31 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 619796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).