4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile

C12H12IN3O3 — CID 107391696

IUPAC4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(OCCC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12IN3O3/c13-10-3-9(5-14)4-11(16(17)18)12(10)19-2-1-8-6-15-7-8/h3-4,8,15H,1-2,6-7H2
InChIKeyPAXWBRJXCUQVSX-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.06
Rot. Bonds5

About 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile

4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile (PubChem CID 107391696) has the molecular formula C12H12IN3O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
PubChem CID107391696
Molecular FormulaC12H12IN3O3
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC Name4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(OCCC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12IN3O3/c13-10-3-9(5-14)4-11(16(17)18)12(10)19-2-1-8-6-15-7-8/h3-4,8,15H,1-2,6-7H2
InChIKeyPAXWBRJXCUQVSX-UHFFFAOYSA-N
XLogP2.06
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 66472748
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 94401559
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
3-[2-(2-methyl-6-nitrophenoxy)ethyl]azetidine
CID 107391798
5-nitro-6-(pyrrolidin-3-ylmethoxy)pyridine-3-carbonitrile
CID 103473285
4-[3-(ethylamino)-2-hydroxy-2-methylpropoxy]-3-iodo-5-nitrobenzonitrile
CID 66334744
3-[2-(2-fluoro-4-nitrophenoxy)ethyl]azetidine
CID 107391619
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
The IUPAC name of 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile (CID 107391696) is 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
The canonical SMILES for 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile is N#Cc1cc(I)c(OCCC2CNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
The InChIKey is PAXWBRJXCUQVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3/c13-10-3-9(5-14)4-11(16(17)18)12(10)19-2-1-8-6-15-7-8/h3-4,8,15H,1-2,6-7H2.
What are the key properties of 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile has a molecular weight of 373.15 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 107391696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).