2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol

C13H13NO4S — CID 56925642

IUPAC2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol
SMILESCOc1ccc([N+](=O)[O-])c(CC(O)c2cccs2)c1
InChIInChI=1S/C13H13NO4S/c1-18-10-4-5-11(14(16)17)9(7-10)8-12(15)13-3-2-6-19-13/h2-7,12,15H,8H2,1H3
InChIKeyIVYIQEFRCZRLAP-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.94
Rot. Bonds5

About 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol

2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol (PubChem CID 56925642) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol
PubChem CID56925642
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol
SMILESCOc1ccc([N+](=O)[O-])c(CC(O)c2cccs2)c1
InChIInChI=1S/C13H13NO4S/c1-18-10-4-5-11(14(16)17)9(7-10)8-12(15)13-3-2-6-19-13/h2-7,12,15H,8H2,1H3
InChIKeyIVYIQEFRCZRLAP-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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

5-methoxy-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79034312
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-(2-methoxyphenyl)-1-thiophen-2-ylethanol
CID 61087312
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
4-methoxy-N-methyl-2-nitro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 55512730
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
CID 20976161
2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol
CID 80740313
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol?
The IUPAC name of 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol (CID 56925642) is 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol?
The canonical SMILES for 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol is COc1ccc([N+](=O)[O-])c(CC(O)c2cccs2)c1.
What is the InChIKey of 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol?
The InChIKey is IVYIQEFRCZRLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-10-4-5-11(14(16)17)9(7-10)8-12(15)13-3-2-6-19-13/h2-7,12,15H,8H2,1H3.
What are the key properties of 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol?
2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol has a molecular weight of 279.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-nitrophenyl)-1-thiophen-2-ylethanol is sourced from PubChem (CID 56925642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).