ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate

C12H14BrNO6 — CID 104890822

IUPACethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
SMILESCCOC(=O)COc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO6/c1-3-19-11(16)6-20-12-9(7(2)15)4-8(13)5-10(12)14(17)18/h4-5,7,15H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyQVDOKQKYTBEGKP-SSDOTTSWSA-N
MW348.15 g/mol
LogP2.35
Rot. Bonds6

About ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate

ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate (PubChem CID 104890822) has the molecular formula C12H14BrNO6 and a molecular weight of 348.15 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
PubChem CID104890822
Molecular FormulaC12H14BrNO6
Molecular Weight348.15 g/mol
Exact Mass347.00
IUPAC Nameethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
SMILESCCOC(=O)COc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO6/c1-3-19-11(16)6-20-12-9(7(2)15)4-8(13)5-10(12)14(17)18/h4-5,7,15H,3,6H2,1-2H3/t7-/m1/s1
InChIKeyQVDOKQKYTBEGKP-SSDOTTSWSA-N
XLogP2.35
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 52.35
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

methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(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-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate (CID 104890822) is ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate is CCOC(=O)COc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate?
The InChIKey is QVDOKQKYTBEGKP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14BrNO6/c1-3-19-11(16)6-20-12-9(7(2)15)4-8(13)5-10(12)14(17)18/h4-5,7,15H,3,6H2,1-2H3/t7-/m1/s1.
What are the key properties of ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate?
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate has a molecular weight of 348.15 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 104890822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).