3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine

C11H16N2O3S — CID 102610271

IUPAC3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine
SMILESCCOC1CC(NCc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C11H16N2O3S/c1-2-16-9-5-8(6-9)12-7-10-3-4-11(17-10)13(14)15/h3-4,8-9,12H,2,5-7H2,1H3
InChIKeyHLDLXEJBCNHANF-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.31
Rot. Bonds6

About 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine

3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine (PubChem CID 102610271) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine
PubChem CID102610271
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine
SMILESCCOC1CC(NCc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C11H16N2O3S/c1-2-16-9-5-8(6-9)12-7-10-3-4-11(17-10)13(14)15/h3-4,8-9,12H,2,5-7H2,1H3
InChIKeyHLDLXEJBCNHANF-UHFFFAOYSA-N
XLogP2.31
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine (CID 102610271) is 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine is CCOC1CC(NCc2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine?
The InChIKey is HLDLXEJBCNHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-16-9-5-8(6-9)12-7-10-3-4-11(17-10)13(14)15/h3-4,8-9,12H,2,5-7H2,1H3.
What are the key properties of 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine?
3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine has a molecular weight of 256.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 102610271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).