6-nitro-2-thiophen-3-yl-1H-quinolin-4-one

C13H8N2O3S — CID 166439684

IUPAC6-nitro-2-thiophen-3-yl-1H-quinolin-4-one
SMILESO=c1cc(-c2ccsc2)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H8N2O3S/c16-13-6-12(8-3-4-19-7-8)14-11-2-1-9(15(17)18)5-10(11)13/h1-7H,(H,14,16)
InChIKeyRAKGALCRPJTPRQ-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.16
Rot. Bonds2

About 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one

6-nitro-2-thiophen-3-yl-1H-quinolin-4-one (PubChem CID 166439684) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-nitro-2-thiophen-3-yl-1H-quinolin-4-one
PubChem CID166439684
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name6-nitro-2-thiophen-3-yl-1H-quinolin-4-one
SMILESO=c1cc(-c2ccsc2)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H8N2O3S/c16-13-6-12(8-3-4-19-7-8)14-11-2-1-9(15(17)18)5-10(11)13/h1-7H,(H,14,16)
InChIKeyRAKGALCRPJTPRQ-UHFFFAOYSA-N
XLogP3.16
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one?
The IUPAC name of 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one (CID 166439684) is 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one.
What is the SMILES notation for 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one?
The canonical SMILES for 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one is O=c1cc(-c2ccsc2)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one?
The InChIKey is RAKGALCRPJTPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-13-6-12(8-3-4-19-7-8)14-11-2-1-9(15(17)18)5-10(11)13/h1-7H,(H,14,16).
What are the key properties of 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one?
6-nitro-2-thiophen-3-yl-1H-quinolin-4-one has a molecular weight of 272.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-thiophen-3-yl-1H-quinolin-4-one is sourced from PubChem (CID 166439684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).