3-(5-nitrothiophen-3-yl)prop-2-enenitrile

C7H4N2O2S — CID 76913714

IUPAC3-(5-nitrothiophen-3-yl)prop-2-enenitrile
SMILESN#CC=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O2S/c8-3-1-2-6-4-7(9(10)11)12-5-6/h1-2,4-5H
InChIKeyNKKHTTIWELRWCF-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.19
Rot. Bonds2

About 3-(5-nitrothiophen-3-yl)prop-2-enenitrile

3-(5-nitrothiophen-3-yl)prop-2-enenitrile (PubChem CID 76913714) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 3-(5-nitrothiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-nitrothiophen-3-yl)prop-2-enenitrile
PubChem CID76913714
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name3-(5-nitrothiophen-3-yl)prop-2-enenitrile
SMILESN#CC=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O2S/c8-3-1-2-6-4-7(9(10)11)12-5-6/h1-2,4-5H
InChIKeyNKKHTTIWELRWCF-UHFFFAOYSA-N
XLogP2.19
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-(5-nitrothiophen-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-nitrothiophen-3-yl)prop-2-enenitrile (CID 76913714) is 3-(5-nitrothiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-nitrothiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-nitrothiophen-3-yl)prop-2-enenitrile is N#CC=Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 3-(5-nitrothiophen-3-yl)prop-2-enenitrile?
The InChIKey is NKKHTTIWELRWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-3-1-2-6-4-7(9(10)11)12-5-6/h1-2,4-5H.
What are the key properties of 3-(5-nitrothiophen-3-yl)prop-2-enenitrile?
3-(5-nitrothiophen-3-yl)prop-2-enenitrile has a molecular weight of 180.19 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrothiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 76913714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).