2-(5-nitrothiophen-2-yl)propanedinitrile

C7H3N3O2S — CID 10397717

IUPAC2-(5-nitrothiophen-2-yl)propanedinitrile
SMILESN#CC(C#N)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H3N3O2S/c8-3-5(4-9)6-1-2-7(13-6)10(11)12/h1-2,5H
InChIKeyFPLBVNKFZOBZCS-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.79
Rot. Bonds2

About 2-(5-nitrothiophen-2-yl)propanedinitrile

2-(5-nitrothiophen-2-yl)propanedinitrile (PubChem CID 10397717) has the molecular formula C7H3N3O2S and a molecular weight of 193.19 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)propanedinitrile.

Molecular Properties

Compound Name2-(5-nitrothiophen-2-yl)propanedinitrile
PubChem CID10397717
Molecular FormulaC7H3N3O2S
Molecular Weight193.19 g/mol
Exact Mass192.99
IUPAC Name2-(5-nitrothiophen-2-yl)propanedinitrile
SMILESN#CC(C#N)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H3N3O2S/c8-3-5(4-9)6-1-2-7(13-6)10(11)12/h1-2,5H
InChIKeyFPLBVNKFZOBZCS-UHFFFAOYSA-N
XLogP1.79
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.79
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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Related Compounds

5-Nitrothiophene-2-carbonitrile
CID 519294
2-[(5-Nitrothiophen-2-yl)methylidene]propanedinitrile
CID 301433
(E)-2-cyano-3-(5-nitrothiophen-2-yl)prop-2-enethioamide
CID 6017075
2-Methyl-5-nitrothiophene
CID 13949280
Thiophene, 2-(1,1-dimethylethyl)-5-nitro-
CID 12231491
2,3-Dimethyl-5-nitrothiophene
CID 13133489
2-Ethyl-5-nitrothiophene
CID 13742234
2-(1-Fluoroethenyl)-5-nitrothiophene
CID 156524733
2,6-diamino-4-(5-nitro(2-thienyl))-4H-thiin-3,5-dicarbonitrile
CID 3439990
2-Cyclopropyl-5-nitrothiophene
CID 12643439
2-(5-Nitrothiophen-2-yl)acetonitrile
CID 13949282
5-Nitro-2-dinitromethylthiophene
CID 129799568

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrothiophen-2-yl)propanedinitrile?
The IUPAC name of 2-(5-nitrothiophen-2-yl)propanedinitrile (CID 10397717) is 2-(5-nitrothiophen-2-yl)propanedinitrile.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)propanedinitrile?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)propanedinitrile is N#CC(C#N)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)propanedinitrile?
The InChIKey is FPLBVNKFZOBZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O2S/c8-3-5(4-9)6-1-2-7(13-6)10(11)12/h1-2,5H.
What are the key properties of 2-(5-nitrothiophen-2-yl)propanedinitrile?
2-(5-nitrothiophen-2-yl)propanedinitrile has a molecular weight of 193.19 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-2-yl)propanedinitrile is sourced from PubChem (CID 10397717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).