3-(5-nitrothiophen-3-yl)prop-2-en-1-amine

C7H8N2O2S — CID 76996879

IUPAC3-(5-nitrothiophen-3-yl)prop-2-en-1-amine
SMILESNCC=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N2O2S/c8-3-1-2-6-4-7(9(10)11)12-5-6/h1-2,4-5H,3,8H2
InChIKeyHXMXDBWTKACEHP-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.63
Rot. Bonds3

About 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine

3-(5-nitrothiophen-3-yl)prop-2-en-1-amine (PubChem CID 76996879) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(5-nitrothiophen-3-yl)prop-2-en-1-amine
PubChem CID76996879
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name3-(5-nitrothiophen-3-yl)prop-2-en-1-amine
SMILESNCC=Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N2O2S/c8-3-1-2-6-4-7(9(10)11)12-5-6/h1-2,4-5H,3,8H2
InChIKeyHXMXDBWTKACEHP-UHFFFAOYSA-N
XLogP1.63
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
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-(5-nitrothiophen-3-yl)prop-2-en-1-amine?
The IUPAC name of 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine (CID 76996879) is 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine is NCC=Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine?
The InChIKey is HXMXDBWTKACEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c8-3-1-2-6-4-7(9(10)11)12-5-6/h1-2,4-5H,3,8H2.
What are the key properties of 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine?
3-(5-nitrothiophen-3-yl)prop-2-en-1-amine has a molecular weight of 184.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrothiophen-3-yl)prop-2-en-1-amine is sourced from PubChem (CID 76996879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).