N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide

C16H15N3O7 — CID 580264

IUPACN-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O7/c1-25-14-2-4-15(5-3-14)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)
InChIKeyLYQKHUHFPBAQKI-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.32
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide

N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide (PubChem CID 580264) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
PubChem CID580264
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O7/c1-25-14-2-4-15(5-3-14)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)
InChIKeyLYQKHUHFPBAQKI-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide (CID 580264) is N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide is COc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
The InChIKey is LYQKHUHFPBAQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-25-14-2-4-15(5-3-14)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-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide?
N-[2-(4-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-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 580264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).