3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one

C12H13NO6 — CID 104890419

IUPAC3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OC1CCOC1=O
InChIInChI=1S/C12H13NO6/c1-7(14)9-6-8(13(16)17)2-3-10(9)19-11-4-5-18-12(11)15/h2-3,6-7,11,14H,4-5H2,1H3/t7-,11?/m0/s1
InChIKeyTYKXHYYTUQSJOZ-RGENBBCFSA-N
MW267.24 g/mol
LogP1.34
Rot. Bonds4

About 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one

3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one (PubChem CID 104890419) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
PubChem CID104890419
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
SMILESC[C@H](O)c1cc([N+](=O)[O-])ccc1OC1CCOC1=O
InChIInChI=1S/C12H13NO6/c1-7(14)9-6-8(13(16)17)2-3-10(9)19-11-4-5-18-12(11)15/h2-3,6-7,11,14H,4-5H2,1H3/t7-,11?/m0/s1
InChIKeyTYKXHYYTUQSJOZ-RGENBBCFSA-N
XLogP1.34
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
CID 104890357
3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
CID 102948579
3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one
CID 104890789
(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 8538618
3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
CID 60888256
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
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
ethane;3-(2-nitrophenoxy)oxolan-2-one
CID 91158220
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one?
The IUPAC name of 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one (CID 104890419) is 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one?
The canonical SMILES for 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one is C[C@H](O)c1cc([N+](=O)[O-])ccc1OC1CCOC1=O.
What is the InChIKey of 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one?
The InChIKey is TYKXHYYTUQSJOZ-RGENBBCFSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7(14)9-6-8(13(16)17)2-3-10(9)19-11-4-5-18-12(11)15/h2-3,6-7,11,14H,4-5H2,1H3/t7-,11?/m0/s1.
What are the key properties of 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one?
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one has a molecular weight of 267.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one is sourced from PubChem (CID 104890419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).