(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine

C8H10N2O2S — CID 103091481

IUPAC(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine
SMILESCC(N)/C=C/c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O2S/c1-6(9)2-3-7-4-8(10(11)12)13-5-7/h2-6H,9H2,1H3/b3-2+
InChIKeyXNLALTQOXQFFPR-NSCUHMNNSA-N
MW198.25 g/mol
LogP2.02
Rot. Bonds3

About (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine

(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine (PubChem CID 103091481) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine
PubChem CID103091481
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine
SMILESCC(N)/C=C/c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O2S/c1-6(9)2-3-7-4-8(10(11)12)13-5-7/h2-6H,9H2,1H3/b3-2+
InChIKeyXNLALTQOXQFFPR-NSCUHMNNSA-N
XLogP2.02
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 52.02
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 (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine?
The IUPAC name of (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine (CID 103091481) is (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine.
What is the SMILES notation for (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine?
The canonical SMILES for (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine is CC(N)/C=C/c1csc([N+](=O)[O-])c1.
What is the InChIKey of (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine?
The InChIKey is XNLALTQOXQFFPR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-6(9)2-3-7-4-8(10(11)12)13-5-7/h2-6H,9H2,1H3/b3-2+.
What are the key properties of (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine?
(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine has a molecular weight of 198.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-amine is sourced from PubChem (CID 103091481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).