ethane;3-(2-nitrophenoxy)oxolan-2-one

C14H21NO5 — CID 91158220

IUPACethane;3-(2-nitrophenoxy)oxolan-2-one
SMILESCC.CC.O=C1OCCC1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5.2C2H6/c12-10-9(5-6-15-10)16-8-4-2-1-3-7(8)11(13)14;2*1-2/h1-4,9H,5-6H2;2*1-2H3
InChIKeyYFJOYBYYLAHSME-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.34
Rot. Bonds3

About ethane;3-(2-nitrophenoxy)oxolan-2-one

ethane;3-(2-nitrophenoxy)oxolan-2-one (PubChem CID 91158220) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethane;3-(2-nitrophenoxy)oxolan-2-one.

Molecular Properties

Compound Nameethane;3-(2-nitrophenoxy)oxolan-2-one
PubChem CID91158220
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethane;3-(2-nitrophenoxy)oxolan-2-one
SMILESCC.CC.O=C1OCCC1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5.2C2H6/c12-10-9(5-6-15-10)16-8-4-2-1-3-7(8)11(13)14;2*1-2/h1-4,9H,5-6H2;2*1-2H3
InChIKeyYFJOYBYYLAHSME-UHFFFAOYSA-N
XLogP3.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.34
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

(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 8538618
carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 159477919
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
[(3S)-2-oxooxolan-3-yl] 2-(2-nitrophenyl)acetate
CID 2373957
[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
CID 2361800
3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419
3-[2-[1-(ethylamino)propyl]phenoxy]oxolan-2-one
CID 60881343
3-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxy]oxolan-2-one
CID 55179901
3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
CID 60888256
2-methoxy-3-(2-nitrophenoxy)cyclobutan-1-one
CID 104673346
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-nitrophenoxy)oxolan-2-one?
The IUPAC name of ethane;3-(2-nitrophenoxy)oxolan-2-one (CID 91158220) is ethane;3-(2-nitrophenoxy)oxolan-2-one.
What is the SMILES notation for ethane;3-(2-nitrophenoxy)oxolan-2-one?
The canonical SMILES for ethane;3-(2-nitrophenoxy)oxolan-2-one is CC.CC.O=C1OCCC1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;3-(2-nitrophenoxy)oxolan-2-one?
The InChIKey is YFJOYBYYLAHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5.2C2H6/c12-10-9(5-6-15-10)16-8-4-2-1-3-7(8)11(13)14;2*1-2/h1-4,9H,5-6H2;2*1-2H3.
What are the key properties of ethane;3-(2-nitrophenoxy)oxolan-2-one?
ethane;3-(2-nitrophenoxy)oxolan-2-one has a molecular weight of 283.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-nitrophenoxy)oxolan-2-one is sourced from PubChem (CID 91158220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).