N-but-3-ynyl-3-nitrothiophen-2-amine

C8H8N2O2S — CID 131002673

IUPACN-but-3-ynyl-3-nitrothiophen-2-amine
SMILESC#CCCNc1sccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O2S/c1-2-3-5-9-8-7(10(11)12)4-6-13-8/h1,4,6,9H,3,5H2
InChIKeyUZCXAYQEUGLTML-UHFFFAOYSA-N
MW196.23 g/mol
LogP2.09
Rot. Bonds4

About N-but-3-ynyl-3-nitrothiophen-2-amine

N-but-3-ynyl-3-nitrothiophen-2-amine (PubChem CID 131002673) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is N-but-3-ynyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-but-3-ynyl-3-nitrothiophen-2-amine
PubChem CID131002673
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC NameN-but-3-ynyl-3-nitrothiophen-2-amine
SMILESC#CCCNc1sccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O2S/c1-2-3-5-9-8-7(10(11)12)4-6-13-8/h1,4,6,9H,3,5H2
InChIKeyUZCXAYQEUGLTML-UHFFFAOYSA-N
XLogP2.09
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-nitrothiophen-2-amine?
The IUPAC name of N-but-3-ynyl-3-nitrothiophen-2-amine (CID 131002673) is N-but-3-ynyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-but-3-ynyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-but-3-ynyl-3-nitrothiophen-2-amine is C#CCCNc1sccc1[N+](=O)[O-].
What is the InChIKey of N-but-3-ynyl-3-nitrothiophen-2-amine?
The InChIKey is UZCXAYQEUGLTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-2-3-5-9-8-7(10(11)12)4-6-13-8/h1,4,6,9H,3,5H2.
What are the key properties of N-but-3-ynyl-3-nitrothiophen-2-amine?
N-but-3-ynyl-3-nitrothiophen-2-amine has a molecular weight of 196.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 131002673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).