N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide

C16H15N3O7 — CID 580266

IUPACN-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccccc1OCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7/c1-25-14-4-2-3-5-15(14)26-7-6-17-16(20)11-8-12(18(21)22)10-13(9-11)19(23)24/h2-5,8-10H,6-7H2,1H3,(H,17,20)
InChIKeyZGEFDHUCXNOQCG-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.32
Rot. Bonds8

About N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide

N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide (PubChem CID 580266) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
PubChem CID580266
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC NameN-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccccc1OCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7/c1-25-14-4-2-3-5-15(14)26-7-6-17-16(20)11-8-12(18(21)22)10-13(9-11)19(23)24/h2-5,8-10H,6-7H2,1H3,(H,17,20)
InChIKeyZGEFDHUCXNOQCG-UHFFFAOYSA-N
XLogP2.32
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-(2-phenoxyethyl)benzamide
CID 2253073
N-[2-(benzyloxy)ethyl]-3,5-dinitrobenzamide
CID 563554
N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580264
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
N-Methyl-3,5-dinitro-N-(2-phenoxyethyl)benzamide
CID 619796
5-nitro-N,N'-bis(2-phenoxyethyl)isophthalamide
CID 3715537
N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide
CID 38457905
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
CID 58357452
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 1567137
N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 2558401
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 703900
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide
CID 1097176

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide (CID 580266) is N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide is COc1ccccc1OCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
The InChIKey is ZGEFDHUCXNOQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-25-14-4-2-3-5-15(14)26-7-6-17-16(20)11-8-12(18(21)22)10-13(9-11)19(23)24/h2-5,8-10H,6-7H2,1H3,(H,17,20).
What are the key properties of N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide has a molecular weight of 361.31 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 580266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).