1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole

C16H16N2O2S2 — CID 10616589

IUPAC1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole
SMILESCCCCn1c(-c2cccs2)cc([N+](=O)[O-])c1-c1cccs1
InChIInChI=1S/C16H16N2O2S2/c1-2-3-8-17-12(14-6-4-9-21-14)11-13(18(19)20)16(17)15-7-5-10-22-15/h4-7,9-11H,2-3,8H2,1H3
InChIKeyIRZNURSMOCKKFI-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.65
Rot. Bonds6

About 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole

1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole (PubChem CID 10616589) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole
PubChem CID10616589
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole
SMILESCCCCn1c(-c2cccs2)cc([N+](=O)[O-])c1-c1cccs1
InChIInChI=1S/C16H16N2O2S2/c1-2-3-8-17-12(14-6-4-9-21-14)11-13(18(19)20)16(17)15-7-5-10-22-15/h4-7,9-11H,2-3,8H2,1H3
InChIKeyIRZNURSMOCKKFI-UHFFFAOYSA-N
XLogP5.65
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.65
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 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole (CID 10616589) is 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole is CCCCn1c(-c2cccs2)cc([N+](=O)[O-])c1-c1cccs1.
What is the InChIKey of 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole?
The InChIKey is IRZNURSMOCKKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-2-3-8-17-12(14-6-4-9-21-14)11-13(18(19)20)16(17)15-7-5-10-22-15/h4-7,9-11H,2-3,8H2,1H3.
What are the key properties of 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole?
1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole has a molecular weight of 332.45 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-nitro-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 10616589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).