1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol

C13H18BrNO5 — CID 104930681

IUPAC1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO5/c1-4-13(3,17)7-20-12-10(8(2)16)5-9(14)6-11(12)15(18)19/h5-6,8,16-17H,4,7H2,1-3H3/t8-,13?/m0/s1
InChIKeyLHJSBZNQFIBYRU-OADYLZGLSA-N
MW348.19 g/mol
LogP2.95
Rot. Bonds6

About 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol

1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol (PubChem CID 104930681) has the molecular formula C13H18BrNO5 and a molecular weight of 348.19 g/mol. Its IUPAC name is 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol
PubChem CID104930681
Molecular FormulaC13H18BrNO5
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC Name1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrNO5/c1-4-13(3,17)7-20-12-10(8(2)16)5-9(14)6-11(12)15(18)19/h5-6,8,16-17H,4,7H2,1-3H3/t8-,13?/m0/s1
InChIKeyLHJSBZNQFIBYRU-OADYLZGLSA-N
XLogP2.95
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 52.95
H-Bond Donors ≤ 52
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-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114494511
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol?
The IUPAC name of 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol (CID 104930681) is 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol is CCC(C)(O)COc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol?
The InChIKey is LHJSBZNQFIBYRU-OADYLZGLSA-N. The full InChI is InChI=1S/C13H18BrNO5/c1-4-13(3,17)7-20-12-10(8(2)16)5-9(14)6-11(12)15(18)19/h5-6,8,16-17H,4,7H2,1-3H3/t8-,13?/m0/s1.
What are the key properties of 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol?
1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol has a molecular weight of 348.19 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 104930681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).