3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one

C12H12BrNO6 — CID 104890789

IUPAC3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OC1CCOC1=O
InChIInChI=1S/C12H12BrNO6/c1-6(15)8-4-7(13)5-9(14(17)18)11(8)20-10-2-3-19-12(10)16/h4-6,10,15H,2-3H2,1H3/t6-,10?/m1/s1
InChIKeyWJDVJCPJOVDXQP-ZMMDDIOLSA-N
MW346.13 g/mol
LogP2.10
Rot. Bonds4

About 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one

3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one (PubChem CID 104890789) has the molecular formula C12H12BrNO6 and a molecular weight of 346.13 g/mol. Its IUPAC name is 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one
PubChem CID104890789
Molecular FormulaC12H12BrNO6
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Name3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OC1CCOC1=O
InChIInChI=1S/C12H12BrNO6/c1-6(15)8-4-7(13)5-9(14(17)18)11(8)20-10-2-3-19-12(10)16/h4-6,10,15H,2-3H2,1H3/t6-,10?/m1/s1
InChIKeyWJDVJCPJOVDXQP-ZMMDDIOLSA-N
XLogP2.10
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.10
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

2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]cyclopentan-1-ol
CID 116542183
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419
3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
CID 102948579
(1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol
CID 104890823
1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542168

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one?
The IUPAC name of 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one (CID 104890789) is 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one.
What is the SMILES notation for 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one?
The canonical SMILES for 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one is C[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OC1CCOC1=O.
What is the InChIKey of 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one?
The InChIKey is WJDVJCPJOVDXQP-ZMMDDIOLSA-N. The full InChI is InChI=1S/C12H12BrNO6/c1-6(15)8-4-7(13)5-9(14(17)18)11(8)20-10-2-3-19-12(10)16/h4-6,10,15H,2-3H2,1H3/t6-,10?/m1/s1.
What are the key properties of 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one?
3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one has a molecular weight of 346.13 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one is sourced from PubChem (CID 104890789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).