1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol

C12H16BrNO5 — CID 116542110

IUPAC1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
SMILESCOC(C)COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO5/c1-7(18-3)6-19-12-10(8(2)15)4-9(13)5-11(12)14(16)17/h4-5,7-8,15H,6H2,1-3H3
InChIKeyAEDJYHYFODVMMI-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.82
Rot. Bonds6

About 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol

1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol (PubChem CID 116542110) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
PubChem CID116542110
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
SMILESCOC(C)COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO5/c1-7(18-3)6-19-12-10(8(2)15)4-9(13)5-11(12)14(16)17/h4-5,7-8,15H,6H2,1-3H3
InChIKeyAEDJYHYFODVMMI-UHFFFAOYSA-N
XLogP2.82
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
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

(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
(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-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol (CID 116542110) is 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol is COC(C)COc1c(C(C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol?
The InChIKey is AEDJYHYFODVMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5/c1-7(18-3)6-19-12-10(8(2)15)4-9(13)5-11(12)14(16)17/h4-5,7-8,15H,6H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol?
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol has a molecular weight of 334.17 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 116542110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).