1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol

C13H11Br2NO4S — CID 116542168

IUPAC1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCc1cc(Br)cs1
InChIInChI=1S/C13H11Br2NO4S/c1-7(17)11-3-8(14)4-12(16(18)19)13(11)20-5-10-2-9(15)6-21-10/h2-4,6-7,17H,5H2,1H3
InChIKeyHNXDCIWSZPNSSW-UHFFFAOYSA-N
MW437.11 g/mol
LogP4.81
Rot. Bonds5

About 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol

1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol (PubChem CID 116542168) has the molecular formula C13H11Br2NO4S and a molecular weight of 437.11 g/mol. Its IUPAC name is 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
PubChem CID116542168
Molecular FormulaC13H11Br2NO4S
Molecular Weight437.11 g/mol
Exact Mass434.88
IUPAC Name1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCc1cc(Br)cs1
InChIInChI=1S/C13H11Br2NO4S/c1-7(17)11-3-8(14)4-12(16(18)19)13(11)20-5-10-2-9(15)6-21-10/h2-4,6-7,17H,5H2,1H3
InChIKeyHNXDCIWSZPNSSW-UHFFFAOYSA-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

(1R)-1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanol
CID 104890811
(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-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(1R)-1-[5-bromo-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890692
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
(1R)-1-[5-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890824
1-[5-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542154
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol (CID 116542168) is 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol is CC(O)c1cc(Br)cc([N+](=O)[O-])c1OCc1cc(Br)cs1.
What is the InChIKey of 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
The InChIKey is HNXDCIWSZPNSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO4S/c1-7(17)11-3-8(14)4-12(16(18)19)13(11)20-5-10-2-9(15)6-21-10/h2-4,6-7,17H,5H2,1H3.
What are the key properties of 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol?
1-[5-bromo-2-[(4-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 1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol is sourced from PubChem (CID 116542168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).