(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one

C11H11NO6 — CID 58868521

IUPAC(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one
SMILESO=C1OC[C@H](CCOc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C11H11NO6/c13-11-17-7-10(18-11)5-6-16-9-3-1-8(2-4-9)12(14)15/h1-4,10H,5-7H2/t10-/m0/s1
InChIKeyXAGYFZCXGMUHHV-JTQLQIEISA-N
MW253.21 g/mol
LogP1.90
Rot. Bonds5

About (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one

(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one (PubChem CID 58868521) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one
PubChem CID58868521
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one
SMILESO=C1OC[C@H](CCOc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C11H11NO6/c13-11-17-7-10(18-11)5-6-16-9-3-1-8(2-4-9)12(14)15/h1-4,10H,5-7H2/t10-/m0/s1
InChIKeyXAGYFZCXGMUHHV-JTQLQIEISA-N
XLogP1.90
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one
CID 79564898
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
(4S)-4-[(4-nitrophenoxy)methyl]-1,3-oxazolidin-2-one
CID 171480946
4-[[4-[[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-dioxolan-2-one
CID 58067944
2-[3-(4-nitrophenoxy)propyl]morpholine
CID 22012898
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
3-(4-nitrophenoxy)propanoate
CID 6993075
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one?
The IUPAC name of (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one (CID 58868521) is (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one.
What is the SMILES notation for (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one?
The canonical SMILES for (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one is O=C1OC[C@H](CCOc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one?
The InChIKey is XAGYFZCXGMUHHV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO6/c13-11-17-7-10(18-11)5-6-16-9-3-1-8(2-4-9)12(14)15/h1-4,10H,5-7H2/t10-/m0/s1.
What are the key properties of (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one?
(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one has a molecular weight of 253.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 58868521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).