1-(2-aminoethylamino)but-3-en-2-one

C6H12N2O — CID 87986883

IUPAC1-(2-aminoethylamino)but-3-en-2-one
SMILESC=CC(=O)CNCCN
InChIInChI=1S/C6H12N2O/c1-2-6(9)5-8-4-3-7/h2,8H,1,3-5,7H2
InChIKeyICLQAOBGSBFVEI-UHFFFAOYSA-N
MW128.17 g/mol
LogP-0.71
Rot. Bonds5

About 1-(2-aminoethylamino)but-3-en-2-one

1-(2-aminoethylamino)but-3-en-2-one (PubChem CID 87986883) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-(2-aminoethylamino)but-3-en-2-one.

Molecular Properties

Compound Name1-(2-aminoethylamino)but-3-en-2-one
PubChem CID87986883
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name1-(2-aminoethylamino)but-3-en-2-one
SMILESC=CC(=O)CNCCN
InChIInChI=1S/C6H12N2O/c1-2-6(9)5-8-4-3-7/h2,8H,1,3-5,7H2
InChIKeyICLQAOBGSBFVEI-UHFFFAOYSA-N
XLogP-0.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)but-3-en-2-one?
The IUPAC name of 1-(2-aminoethylamino)but-3-en-2-one (CID 87986883) is 1-(2-aminoethylamino)but-3-en-2-one.
What is the SMILES notation for 1-(2-aminoethylamino)but-3-en-2-one?
The canonical SMILES for 1-(2-aminoethylamino)but-3-en-2-one is C=CC(=O)CNCCN.
What is the InChIKey of 1-(2-aminoethylamino)but-3-en-2-one?
The InChIKey is ICLQAOBGSBFVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-2-6(9)5-8-4-3-7/h2,8H,1,3-5,7H2.
What are the key properties of 1-(2-aminoethylamino)but-3-en-2-one?
1-(2-aminoethylamino)but-3-en-2-one has a molecular weight of 128.17 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)but-3-en-2-one is sourced from PubChem (CID 87986883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).