1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one

C13H16N2O4 — CID 106592068

IUPAC1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CC(C)(O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c1-9(12(16)14-7-13(2,17)8-14)10-4-3-5-11(6-10)15(18)19/h3-6,9,17H,7-8H2,1-2H3
InChIKeyQEOXSVVLYFBLFD-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.29
Rot. Bonds3

About 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one

1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one (PubChem CID 106592068) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one
PubChem CID106592068
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CC(C)(O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c1-9(12(16)14-7-13(2,17)8-14)10-4-3-5-11(6-10)15(18)19/h3-6,9,17H,7-8H2,1-2H3
InChIKeyQEOXSVVLYFBLFD-UHFFFAOYSA-N
XLogP1.29
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
CID 106591979
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592083
1-[(3S)-3-methylpiperazin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592277
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592253
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592035
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
N-(3-hydroxycyclobutyl)-2-(3-nitrophenyl)propanamide
CID 106592073
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)propanamide
CID 106592192

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one (CID 106592068) is 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one is CC(C(=O)N1CC(C)(O)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one?
The InChIKey is QEOXSVVLYFBLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(12(16)14-7-13(2,17)8-14)10-4-3-5-11(6-10)15(18)19/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one?
1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one has a molecular weight of 264.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 106592068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).