3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide

C12H15N3O4 — CID 82988947

IUPAC3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CC(C)(O)C2)c1
InChIInChI=1S/C12H15N3O4/c1-12(17)6-14(7-12)10-5-8(11(16)13-2)3-4-9(10)15(18)19/h3-5,17H,6-7H2,1-2H3,(H,13,16)
InChIKeyMTHGMLKIOYDXEM-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.53
Rot. Bonds3

About 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide

3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide (PubChem CID 82988947) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
PubChem CID82988947
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CC(C)(O)C2)c1
InChIInChI=1S/C12H15N3O4/c1-12(17)6-14(7-12)10-5-8(11(16)13-2)3-4-9(10)15(18)19/h3-5,17H,6-7H2,1-2H3,(H,13,16)
InChIKeyMTHGMLKIOYDXEM-UHFFFAOYSA-N
XLogP0.53
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.53
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

3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
3-(3-formylpiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82989547
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
4-(5-azaspiro[2.5]octan-5-yl)-N-methyl-3-nitrobenzamide
CID 133481095
3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 82990933
N-methyl-4-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzamide
CID 82993069
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide (CID 82988947) is 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(N2CC(C)(O)C2)c1.
What is the InChIKey of 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide?
The InChIKey is MTHGMLKIOYDXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-12(17)6-14(7-12)10-5-8(11(16)13-2)3-4-9(10)15(18)19/h3-5,17H,6-7H2,1-2H3,(H,13,16).
What are the key properties of 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide?
3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82988947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).