1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone

C11H11NO5 — CID 102606558

IUPAC1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
SMILESCC(=O)c1cc(OC2COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-7(13)10-4-8(17-9-5-16-6-9)2-3-11(10)12(14)15/h2-4,9H,5-6H2,1H3
InChIKeyIYKYFDOFWOQRDR-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.58
Rot. Bonds4

About 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone

1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone (PubChem CID 102606558) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
PubChem CID102606558
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
SMILESCC(=O)c1cc(OC2COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-7(13)10-4-8(17-9-5-16-6-9)2-3-11(10)12(14)15/h2-4,9H,5-6H2,1H3
InChIKeyIYKYFDOFWOQRDR-UHFFFAOYSA-N
XLogP1.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.58
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

1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
CID 104613740
1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 114341232
1-[5-(3-ethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 104613853
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
CID 104613742
2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
CID 102605814
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886
1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
CID 104613841
1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
CID 104613551
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
CID 114340766

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone?
The IUPAC name of 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone (CID 102606558) is 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone is CC(=O)c1cc(OC2COC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone?
The InChIKey is IYKYFDOFWOQRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(13)10-4-8(17-9-5-16-6-9)2-3-11(10)12(14)15/h2-4,9H,5-6H2,1H3.
What are the key properties of 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone?
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone has a molecular weight of 237.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone is sourced from PubChem (CID 102606558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).