(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane

C13H17NO5 — CID 99826412

IUPAC(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
SMILESCOc1ccc(OCC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5/c1-17-11-4-5-13(12(9-11)14(15)16)19-8-6-10-3-2-7-18-10/h4-5,9-10H,2-3,6-8H2,1H3/t10-/m0/s1
InChIKeyDEQWNWXMUREGEX-JTQLQIEISA-N
MW267.28 g/mol
LogP2.55
Rot. Bonds6

About (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane

(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane (PubChem CID 99826412) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane.

Molecular Properties

Compound Name(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
PubChem CID99826412
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
SMILESCOc1ccc(OCC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5/c1-17-11-4-5-13(12(9-11)14(15)16)19-8-6-10-3-2-7-18-10/h4-5,9-10H,2-3,6-8H2,1H3/t10-/m0/s1
InChIKeyDEQWNWXMUREGEX-JTQLQIEISA-N
XLogP2.55
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
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

(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
[5-methoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65163081
5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
5-methoxy-2-nitro-4-[2-(oxolan-2-yl)ethoxy]benzaldehyde
CID 65161326
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
(NE)-N-[1-[4-methoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethylidene]hydroxylamine
CID 82002078
1-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]-N-methylmethanamine
CID 65158967
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
CID 104706850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane?
The IUPAC name of (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane (CID 99826412) is (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane.
What is the SMILES notation for (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane?
The canonical SMILES for (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane is COc1ccc(OCC[C@@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane?
The InChIKey is DEQWNWXMUREGEX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-11-4-5-13(12(9-11)14(15)16)19-8-6-10-3-2-7-18-10/h4-5,9-10H,2-3,6-8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane?
(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane has a molecular weight of 267.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane is sourced from PubChem (CID 99826412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).