[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol

C13H13NO4S — CID 63773650

IUPAC[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1OCCc1cccs1
InChIInChI=1S/C13H13NO4S/c15-9-10-3-4-13(12(8-10)14(16)17)18-6-5-11-2-1-7-19-11/h1-4,7-8,15H,5-6,9H2
InChIKeyNLXVZWIIKHEOLS-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.77
Rot. Bonds6

About [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol

[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol (PubChem CID 63773650) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
PubChem CID63773650
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1OCCc1cccs1
InChIInChI=1S/C13H13NO4S/c15-9-10-3-4-13(12(8-10)14(16)17)18-6-5-11-2-1-7-19-11/h1-4,7-8,15H,5-6,9H2
InChIKeyNLXVZWIIKHEOLS-UHFFFAOYSA-N
XLogP2.77
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.77
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

[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
CID 58163388
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
[3-nitro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanol
CID 116616347
[4-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]methanol
CID 103034156
2-thiophen-2-ylethyl nitrate
CID 54344199
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 114930513
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
CID 43137779
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol?
The IUPAC name of [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol (CID 63773650) is [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol.
What is the SMILES notation for [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol?
The canonical SMILES for [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1OCCc1cccs1.
What is the InChIKey of [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol?
The InChIKey is NLXVZWIIKHEOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-9-10-3-4-13(12(8-10)14(16)17)18-6-5-11-2-1-7-19-11/h1-4,7-8,15H,5-6,9H2.
What are the key properties of [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol?
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol has a molecular weight of 279.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol is sourced from PubChem (CID 63773650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).