1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one

C11H13NO2 — CID 116590203

IUPAC1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc(CN)o1
InChIInChI=1S/C11H13NO2/c1-2-3-4-5-10(13)11-7-6-9(8-12)14-11/h6-7H,4-5,8,12H2,1H3
InChIKeyBCWGKMCVOWFDFS-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.72
Rot. Bonds4

About 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one

1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one (PubChem CID 116590203) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one
PubChem CID116590203
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc(CN)o1
InChIInChI=1S/C11H13NO2/c1-2-3-4-5-10(13)11-7-6-9(8-12)14-11/h6-7H,4-5,8,12H2,1H3
InChIKeyBCWGKMCVOWFDFS-UHFFFAOYSA-N
XLogP1.72
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one?
The IUPAC name of 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one (CID 116590203) is 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one?
The canonical SMILES for 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one is CC#CCCC(=O)c1ccc(CN)o1.
What is the InChIKey of 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one?
The InChIKey is BCWGKMCVOWFDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-3-4-5-10(13)11-7-6-9(8-12)14-11/h6-7H,4-5,8,12H2,1H3.
What are the key properties of 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one?
1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one has a molecular weight of 191.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)furan-2-yl]hex-4-yn-1-one is sourced from PubChem (CID 116590203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).