2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide

C13H17N3O4 — CID 102610693

IUPAC2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)COC2(C)CNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-3-4-10(5-11(9)16(18)19)15-12(17)6-20-13(2)7-14-8-13/h3-5,14H,6-8H2,1-2H3,(H,15,17)
InChIKeyRGQYPDVXIUNVJM-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.22
Rot. Bonds5

About 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide

2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 102610693) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID102610693
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)COC2(C)CNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-3-4-10(5-11(9)16(18)19)15-12(17)6-20-13(2)7-14-8-13/h3-5,14H,6-8H2,1-2H3,(H,15,17)
InChIKeyRGQYPDVXIUNVJM-UHFFFAOYSA-N
XLogP1.22
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(3-methylazetidin-3-yl)oxy-N-(2-methyl-4-nitrophenyl)acetamide
CID 102655811
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
N-(3-chloro-4-cyanophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655731
N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655824
N-(3-bromophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 83066087
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
N-(3-ethylphenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102610774
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide (CID 102610693) is 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)COC2(C)CNC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is RGQYPDVXIUNVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-3-4-10(5-11(9)16(18)19)15-12(17)6-20-13(2)7-14-8-13/h3-5,14H,6-8H2,1-2H3,(H,15,17).
What are the key properties of 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide?
2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 279.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 102610693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).