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

C13H13NO4S — CID 104890213

IUPAC(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])ccc1OCc1cccs1
InChIInChI=1S/C13H13NO4S/c1-9(15)12-7-10(14(16)17)4-5-13(12)18-8-11-3-2-6-19-11/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyWJZLXCOMOGIAQK-SECBINFHSA-N
MW279.32 g/mol
LogP3.29
Rot. Bonds5

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

(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol (PubChem CID 104890213) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
PubChem CID104890213
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])ccc1OCc1cccs1
InChIInChI=1S/C13H13NO4S/c1-9(15)12-7-10(14(16)17)4-5-13(12)18-8-11-3-2-6-19-11/h2-7,9,15H,8H2,1H3/t9-/m1/s1
InChIKeyWJZLXCOMOGIAQK-SECBINFHSA-N
XLogP3.29
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.29
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

(1S)-1-[2-[(5-chlorothiophen-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890274
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1S)-1-[5-bromo-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 55189544
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60889783
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
CID 113324298
1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 116541977
(1R)-1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]ethanol
CID 104890071
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1S)-1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890472
(1R)-1-[2-[(6-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 104890158

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol (CID 104890213) is (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])ccc1OCc1cccs1.
What is the InChIKey of (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol?
The InChIKey is WJZLXCOMOGIAQK-SECBINFHSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9(15)12-7-10(14(16)17)4-5-13(12)18-8-11-3-2-6-19-11/h2-7,9,15H,8H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol?
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol has a molecular weight of 279.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol is sourced from PubChem (CID 104890213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).