4-(2-chloro-4-nitrophenoxy)oxane

C11H12ClNO4 — CID 177179257

IUPAC4-(2-chloro-4-nitrophenoxy)oxane
SMILESO=[N+]([O-])c1ccc(OC2CCOCC2)c(Cl)c1
InChIInChI=1S/C11H12ClNO4/c12-10-7-8(13(14)15)1-2-11(10)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2
InChIKeyCDAKUKHUWNJCEK-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.81
Rot. Bonds3

About 4-(2-chloro-4-nitrophenoxy)oxane

4-(2-chloro-4-nitrophenoxy)oxane (PubChem CID 177179257) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrophenoxy)oxane.

Molecular Properties

Compound Name4-(2-chloro-4-nitrophenoxy)oxane
PubChem CID177179257
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name4-(2-chloro-4-nitrophenoxy)oxane
SMILESO=[N+]([O-])c1ccc(OC2CCOCC2)c(Cl)c1
InChIInChI=1S/C11H12ClNO4/c12-10-7-8(13(14)15)1-2-11(10)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2
InChIKeyCDAKUKHUWNJCEK-UHFFFAOYSA-N
XLogP2.81
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 63937462
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(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
CID 104890357
3-(2-chloro-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66357280
4-(4-nitrophenoxy)oxane
CID 118705229
4-(2-chloro-4-methylphenoxy)oxane
CID 58103858
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
(3R)-3-(2-chloro-4-nitrophenoxy)-1-phenylpiperidine
CID 142522087
4-(3-chloro-5-nitrophenoxy)oxane
CID 146628028
(3S,5R)-3-(2-chloro-4-nitrophenoxy)-5-methyloxolan-2-one
CID 51923271
2-(2-chloro-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 104693422
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrophenoxy)oxane?
The IUPAC name of 4-(2-chloro-4-nitrophenoxy)oxane (CID 177179257) is 4-(2-chloro-4-nitrophenoxy)oxane.
What is the SMILES notation for 4-(2-chloro-4-nitrophenoxy)oxane?
The canonical SMILES for 4-(2-chloro-4-nitrophenoxy)oxane is O=[N+]([O-])c1ccc(OC2CCOCC2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-nitrophenoxy)oxane?
The InChIKey is CDAKUKHUWNJCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-10-7-8(13(14)15)1-2-11(10)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2.
What are the key properties of 4-(2-chloro-4-nitrophenoxy)oxane?
4-(2-chloro-4-nitrophenoxy)oxane has a molecular weight of 257.67 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrophenoxy)oxane is sourced from PubChem (CID 177179257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).