2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile

C13H15N3O4 — CID 133497750

IUPAC2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
SMILESCCOc1cc(N2CC(O)(CC#N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-2-20-12-7-10(3-4-11(12)16(18)19)15-8-13(17,9-15)5-6-14/h3-4,7,17H,2,5,8-9H2,1H3
InChIKeyWMKNHPGNTXQELL-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.46
Rot. Bonds5

About 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile

2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile (PubChem CID 133497750) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
PubChem CID133497750
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile
SMILESCCOc1cc(N2CC(O)(CC#N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-2-20-12-7-10(3-4-11(12)16(18)19)15-8-13(17,9-15)5-6-14/h3-4,7,17H,2,5,8-9H2,1H3
InChIKeyWMKNHPGNTXQELL-UHFFFAOYSA-N
XLogP1.46
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyanomethyl)-N-(3-ethoxy-4-nitrophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 154771654
5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
2-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
CID 133497795
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 86802539
3-methyl-1-(4-nitro-3-propan-2-yloxyphenyl)azetidin-3-ol
CID 83012387
2-amino-6-(3-ethoxy-4-nitrophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 133331190
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile
CID 133497714

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile (CID 133497750) is 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile is CCOc1cc(N2CC(O)(CC#N)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile?
The InChIKey is WMKNHPGNTXQELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-20-12-7-10(3-4-11(12)16(18)19)15-8-13(17,9-15)5-6-14/h3-4,7,17H,2,5,8-9H2,1H3.
What are the key properties of 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile?
2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-4-nitrophenyl)-3-hydroxyazetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).