(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol

C13H12BrNO4S — CID 104890811

IUPAC(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccsc1
InChIInChI=1S/C13H12BrNO4S/c1-8(16)11-4-10(14)5-12(15(17)18)13(11)19-6-9-2-3-20-7-9/h2-5,7-8,16H,6H2,1H3/t8-/m1/s1
InChIKeyIJEJDSPCQHVFFQ-MRVPVSSYSA-N
MW358.21 g/mol
LogP4.05
Rot. Bonds5

About (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol

(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol (PubChem CID 104890811) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol
PubChem CID104890811
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol
SMILESC[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccsc1
InChIInChI=1S/C13H12BrNO4S/c1-8(16)11-4-10(14)5-12(15(17)18)13(11)19-6-9-2-3-20-7-9/h2-5,7-8,16H,6H2,1H3/t8-/m1/s1
InChIKeyIJEJDSPCQHVFFQ-MRVPVSSYSA-N
XLogP4.05
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.05
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
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890659
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
1-[5-bromo-3-nitro-2-(pyridin-2-ylmethoxy)phenyl]ethanol
CID 116542161
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol (CID 104890811) is (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol is C[C@@H](O)c1cc(Br)cc([N+](=O)[O-])c1OCc1ccsc1.
What is the InChIKey of (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol?
The InChIKey is IJEJDSPCQHVFFQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-8(16)11-4-10(14)5-12(15(17)18)13(11)19-6-9-2-3-20-7-9/h2-5,7-8,16H,6H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol?
(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol has a molecular weight of 358.21 g/mol, XLogP of 4.05, 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-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 104890811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).