5-nitro-3-thiophen-2-ylisochromen-1-one

C13H7NO4S — CID 125494712

IUPAC5-nitro-3-thiophen-2-ylisochromen-1-one
SMILESO=c1oc(-c2cccs2)cc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H7NO4S/c15-13-8-3-1-4-10(14(16)17)9(8)7-11(18-13)12-5-2-6-19-12/h1-7H
InChIKeyGWWVTVGIOHWATA-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.43
Rot. Bonds2

About 5-nitro-3-thiophen-2-ylisochromen-1-one

5-nitro-3-thiophen-2-ylisochromen-1-one (PubChem CID 125494712) has the molecular formula C13H7NO4S and a molecular weight of 273.27 g/mol. Its IUPAC name is 5-nitro-3-thiophen-2-ylisochromen-1-one.

Molecular Properties

Compound Name5-nitro-3-thiophen-2-ylisochromen-1-one
PubChem CID125494712
Molecular FormulaC13H7NO4S
Molecular Weight273.27 g/mol
Exact Mass273.01
IUPAC Name5-nitro-3-thiophen-2-ylisochromen-1-one
SMILESO=c1oc(-c2cccs2)cc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H7NO4S/c15-13-8-3-1-4-10(14(16)17)9(8)7-11(18-13)12-5-2-6-19-12/h1-7H
InChIKeyGWWVTVGIOHWATA-UHFFFAOYSA-N
XLogP3.43
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.43
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-thiophen-2-ylisochromen-1-one?
The IUPAC name of 5-nitro-3-thiophen-2-ylisochromen-1-one (CID 125494712) is 5-nitro-3-thiophen-2-ylisochromen-1-one.
What is the SMILES notation for 5-nitro-3-thiophen-2-ylisochromen-1-one?
The canonical SMILES for 5-nitro-3-thiophen-2-ylisochromen-1-one is O=c1oc(-c2cccs2)cc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-nitro-3-thiophen-2-ylisochromen-1-one?
The InChIKey is GWWVTVGIOHWATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO4S/c15-13-8-3-1-4-10(14(16)17)9(8)7-11(18-13)12-5-2-6-19-12/h1-7H.
What are the key properties of 5-nitro-3-thiophen-2-ylisochromen-1-one?
5-nitro-3-thiophen-2-ylisochromen-1-one has a molecular weight of 273.27 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-thiophen-2-ylisochromen-1-one is sourced from PubChem (CID 125494712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).