N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine

C11H11ClN2O4 — CID 90874492

IUPACN-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine
SMILESO=[N+]([O-])c1ccccc1C1OC/C(=N\CCCl)O1
InChIInChI=1S/C11H11ClN2O4/c12-5-6-13-10-7-17-11(18-10)8-3-1-2-4-9(8)14(15)16/h1-4,11H,5-7H2/b13-10+
InChIKeyNAEPJLCBGVXYOS-JLHYYAGUSA-N
MW270.67 g/mol
LogP2.28
Rot. Bonds4

About N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine

N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine (PubChem CID 90874492) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine
PubChem CID90874492
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC NameN-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine
SMILESO=[N+]([O-])c1ccccc1C1OC/C(=N\CCCl)O1
InChIInChI=1S/C11H11ClN2O4/c12-5-6-13-10-7-17-11(18-10)8-3-1-2-4-9(8)14(15)16/h1-4,11H,5-7H2/b13-10+
InChIKeyNAEPJLCBGVXYOS-JLHYYAGUSA-N
XLogP2.28
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
4-fluoro-2-(2-nitrophenyl)oxane
CID 153397321
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
(1R,2S,4S,6S,7S,9R)-7-methoxy-4,12-bis(2-nitrophenyl)-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 102020077
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
2-(2-nitrophenyl)-1,3-dithiane 1-oxide
CID 134994350
3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium
CID 19887721
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
CID 134105199
CID 134105199
9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione
CID 177432190
(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane
CID 129084912
[2-(2-nitrophenyl)-1,3-dioxolan-4-yl]methyl 2,2-dimethylbutanoate
CID 177109460

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine?
The IUPAC name of N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine (CID 90874492) is N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine.
What is the SMILES notation for N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine?
The canonical SMILES for N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine is O=[N+]([O-])c1ccccc1C1OC/C(=N\CCCl)O1.
What is the InChIKey of N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine?
The InChIKey is NAEPJLCBGVXYOS-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-5-6-13-10-7-17-11(18-10)8-3-1-2-4-9(8)14(15)16/h1-4,11H,5-7H2/b13-10+.
What are the key properties of N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine?
N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine has a molecular weight of 270.67 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine is sourced from PubChem (CID 90874492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).