(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol

C13H11Br2NO4S — CID 104890659

IUPAC(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)s1
InChIInChI=1S/C13H11Br2NO4S/c1-7(17)10-4-8(14)5-11(16(18)19)13(10)20-6-9-2-3-12(15)21-9/h2-5,7,17H,6H2,1H3/t7-/m1/s1
InChIKeyUVPYCQHMWDXXIR-SSDOTTSWSA-N
MW437.11 g/mol
LogP4.81
Rot. Bonds5

About (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol

(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol (PubChem CID 104890659) has the molecular formula C13H11Br2NO4S and a molecular weight of 437.11 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
PubChem CID104890659
Molecular FormulaC13H11Br2NO4S
Molecular Weight437.11 g/mol
Exact Mass434.88
IUPAC Name(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)s1
InChIInChI=1S/C13H11Br2NO4S/c1-7(17)10-4-8(14)5-11(16(18)19)13(10)20-6-9-2-3-12(15)21-9/h2-5,7,17H,6H2,1H3/t7-/m1/s1
InChIKeyUVPYCQHMWDXXIR-SSDOTTSWSA-N
XLogP4.81
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.11
LogP ≤ 54.81
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

1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542168
(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol
CID 104890811
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542154
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol
CID 116542161
(1R)-1-[5-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890692
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890824
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol (CID 104890659) is (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol is C[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)s1.
What is the InChIKey of (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
The InChIKey is UVPYCQHMWDXXIR-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11Br2NO4S/c1-7(17)10-4-8(14)5-11(16(18)19)13(10)20-6-9-2-3-12(15)21-9/h2-5,7,17H,6H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol has a molecular weight of 437.11 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol is sourced from PubChem (CID 104890659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).