(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one

C11H10ClNO5 — CID 51923271

IUPAC(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)C(=O)O1
InChIInChI=1S/C11H10ClNO5/c1-6-4-10(11(14)17-6)18-9-3-2-7(13(15)16)5-8(9)12/h2-3,5-6,10H,4H2,1H3/t6-,10+/m1/s1
InChIKeyLYXCGCGQNIJTMR-LDWIPMOCSA-N
MW271.66 g/mol
LogP2.33
Rot. Bonds3

About (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one

(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one (PubChem CID 51923271) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one
PubChem CID51923271
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)C(=O)O1
InChIInChI=1S/C11H10ClNO5/c1-6-4-10(11(14)17-6)18-9-3-2-7(13(15)16)5-8(9)12/h2-3,5-6,10H,4H2,1H3/t6-,10+/m1/s1
InChIKeyLYXCGCGQNIJTMR-LDWIPMOCSA-N
XLogP2.33
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.33
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

4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
3-(2-chloro-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66357280
(5-methyl-2-oxooxolan-3-yl) 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
CID 55379216
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
(2-chloro-4-nitrophenyl) nitrite
CID 174647913
(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol
CID 114203460
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 6976469
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one (CID 51923271) is (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one is C[C@@H]1C[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)C(=O)O1.
What is the InChIKey of (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one?
The InChIKey is LYXCGCGQNIJTMR-LDWIPMOCSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-6-4-10(11(14)17-6)18-9-3-2-7(13(15)16)5-8(9)12/h2-3,5-6,10H,4H2,1H3/t6-,10+/m1/s1.
What are the key properties of (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one?
(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one has a molecular weight of 271.66 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 51923271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).