4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile

C13H13IN2O5 — CID 66472748

IUPAC4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(OCCC2OCCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13IN2O5/c14-10-6-9(8-15)7-11(16(17)18)13(10)21-5-2-12-19-3-1-4-20-12/h6-7,12H,1-5H2
InChIKeyNXUHNJQAZONCSO-UHFFFAOYSA-N
MW404.16 g/mol
LogP2.60
Rot. Bonds5

About 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile

4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile (PubChem CID 66472748) has the molecular formula C13H13IN2O5 and a molecular weight of 404.16 g/mol. Its IUPAC name is 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
PubChem CID66472748
Molecular FormulaC13H13IN2O5
Molecular Weight404.16 g/mol
Exact Mass403.99
IUPAC Name4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(OCCC2OCCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13IN2O5/c14-10-6-9(8-15)7-11(16(17)18)13(10)21-5-2-12-19-3-1-4-20-12/h6-7,12H,1-5H2
InChIKeyNXUHNJQAZONCSO-UHFFFAOYSA-N
XLogP2.60
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
The IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile (CID 66472748) is 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
The canonical SMILES for 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile is N#Cc1cc(I)c(OCCC2OCCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
The InChIKey is NXUHNJQAZONCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O5/c14-10-6-9(8-15)7-11(16(17)18)13(10)21-5-2-12-19-3-1-4-20-12/h6-7,12H,1-5H2.
What are the key properties of 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile?
4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile has a molecular weight of 404.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 66472748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).