3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide

C11H13N3O4 — CID 82988879

IUPAC3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CC(O)C2)c1
InChIInChI=1S/C11H13N3O4/c1-12-11(16)7-2-3-9(14(17)18)10(4-7)13-5-8(15)6-13/h2-4,8,15H,5-6H2,1H3,(H,12,16)
InChIKeyBLWYFDFOCNKBEC-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.14
Rot. Bonds3

About 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide

3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide (PubChem CID 82988879) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
PubChem CID82988879
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(N2CC(O)C2)c1
InChIInChI=1S/C11H13N3O4/c1-12-11(16)7-2-3-9(14(17)18)10(4-7)13-5-8(15)6-13/h2-4,8,15H,5-6H2,1H3,(H,12,16)
InChIKeyBLWYFDFOCNKBEC-UHFFFAOYSA-N
XLogP0.14
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.14
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-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988947
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-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 106673469
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
4-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 124799982

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide (CID 82988879) is 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(N2CC(O)C2)c1.
What is the InChIKey of 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide?
The InChIKey is BLWYFDFOCNKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-12-11(16)7-2-3-9(14(17)18)10(4-7)13-5-8(15)6-13/h2-4,8,15H,5-6H2,1H3,(H,12,16).
What are the key properties of 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide?
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide has a molecular weight of 251.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82988879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).