3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol

C12H16N2O4 — CID 80743111

IUPAC3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
SMILESCCC1(O)CN(c2cc(OC)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16N2O4/c1-3-12(15)7-13(8-12)9-4-10(14(16)17)6-11(5-9)18-2/h4-6,15H,3,7-8H2,1-2H3
InChIKeyJEBCPTXAIYHGEZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.56
Rot. Bonds4

About 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol

3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol (PubChem CID 80743111) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol.

Molecular Properties

Compound Name3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
PubChem CID80743111
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
SMILESCCC1(O)CN(c2cc(OC)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16N2O4/c1-3-12(15)7-13(8-12)9-4-10(14(16)17)6-11(5-9)18-2/h4-6,15H,3,7-8H2,1-2H3
InChIKeyJEBCPTXAIYHGEZ-UHFFFAOYSA-N
XLogP1.56
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
CID 112649631
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
CID 80743413
1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol
CID 80743561
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
1-(3-ethoxy-5-nitrophenyl)-3,3-dimethylpiperazine
CID 82994311
(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 80744254
1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952080
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
3-amino-1-(3-ethoxy-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325385
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
CID 113459385
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol?
The IUPAC name of 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol (CID 80743111) is 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol.
What is the SMILES notation for 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol?
The canonical SMILES for 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol is CCC1(O)CN(c2cc(OC)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol?
The InChIKey is JEBCPTXAIYHGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-12(15)7-13(8-12)9-4-10(14(16)17)6-11(5-9)18-2/h4-6,15H,3,7-8H2,1-2H3.
What are the key properties of 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol?
3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol has a molecular weight of 252.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol is sourced from PubChem (CID 80743111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).