[4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol

C13H9NO3S — CID 58463697

IUPAC[4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(CO)cc2)s1
InChIInChI=1S/C13H9NO3S/c15-9-11-3-1-10(2-4-11)5-6-12-7-8-13(18-12)14(16)17/h1-4,7-8,15H,9H2
InChIKeyGRDVHZUOWCKQBI-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.55
Rot. Bonds2

About [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol

[4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol (PubChem CID 58463697) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol
PubChem CID58463697
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name[4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(CO)cc2)s1
InChIInChI=1S/C13H9NO3S/c15-9-11-3-1-10(2-4-11)5-6-12-7-8-13(18-12)14(16)17/h1-4,7-8,15H,9H2
InChIKeyGRDVHZUOWCKQBI-UHFFFAOYSA-N
XLogP2.55
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol?
The IUPAC name of [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol (CID 58463697) is [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol.
What is the SMILES notation for [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol?
The canonical SMILES for [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol is O=[N+]([O-])c1ccc(C#Cc2ccc(CO)cc2)s1.
What is the InChIKey of [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol?
The InChIKey is GRDVHZUOWCKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-9-11-3-1-10(2-4-11)5-6-12-7-8-13(18-12)14(16)17/h1-4,7-8,15H,9H2.
What are the key properties of [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol?
[4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol has a molecular weight of 259.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-nitrothiophen-2-yl)ethynyl]phenyl]methanol is sourced from PubChem (CID 58463697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).