3-nitro-2-thiophen-2-yl-2H-chromene

C13H9NO3S — CID 2732137

IUPAC3-nitro-2-thiophen-2-yl-2H-chromene
SMILESO=[N+]([O-])C1=Cc2ccccc2OC1c1cccs1
InChIInChI=1S/C13H9NO3S/c15-14(16)10-8-9-4-1-2-5-11(9)17-13(10)12-6-3-7-18-12/h1-8,13H
InChIKeyXLVNDDXFQRTQKA-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.50
Rot. Bonds2

About 3-nitro-2-thiophen-2-yl-2H-chromene

3-nitro-2-thiophen-2-yl-2H-chromene (PubChem CID 2732137) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-nitro-2-thiophen-2-yl-2H-chromene.

Molecular Properties

Compound Name3-nitro-2-thiophen-2-yl-2H-chromene
PubChem CID2732137
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name3-nitro-2-thiophen-2-yl-2H-chromene
SMILESO=[N+]([O-])C1=Cc2ccccc2OC1c1cccs1
InChIInChI=1S/C13H9NO3S/c15-14(16)10-8-9-4-1-2-5-11(9)17-13(10)12-6-3-7-18-12/h1-8,13H
InChIKeyXLVNDDXFQRTQKA-UHFFFAOYSA-N
XLogP3.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
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 3-nitro-2-thiophen-2-yl-2H-chromene?
The IUPAC name of 3-nitro-2-thiophen-2-yl-2H-chromene (CID 2732137) is 3-nitro-2-thiophen-2-yl-2H-chromene.
What is the SMILES notation for 3-nitro-2-thiophen-2-yl-2H-chromene?
The canonical SMILES for 3-nitro-2-thiophen-2-yl-2H-chromene is O=[N+]([O-])C1=Cc2ccccc2OC1c1cccs1.
What is the InChIKey of 3-nitro-2-thiophen-2-yl-2H-chromene?
The InChIKey is XLVNDDXFQRTQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-14(16)10-8-9-4-1-2-5-11(9)17-13(10)12-6-3-7-18-12/h1-8,13H.
What are the key properties of 3-nitro-2-thiophen-2-yl-2H-chromene?
3-nitro-2-thiophen-2-yl-2H-chromene has a molecular weight of 259.29 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-thiophen-2-yl-2H-chromene is sourced from PubChem (CID 2732137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).