3-(1-aminoethylidene)hex-5-yn-2-one

C8H11NO — CID 75089079

IUPAC3-(1-aminoethylidene)hex-5-yn-2-one
SMILESC#CCC(C(C)=O)=C(C)N
InChIInChI=1S/C8H11NO/c1-4-5-8(6(2)9)7(3)10/h1H,5,9H2,2-3H3
InChIKeyORBDTBUUYVGPQK-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.83
Rot. Bonds2

About 3-(1-aminoethylidene)hex-5-yn-2-one

3-(1-aminoethylidene)hex-5-yn-2-one (PubChem CID 75089079) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-(1-aminoethylidene)hex-5-yn-2-one.

Molecular Properties

Compound Name3-(1-aminoethylidene)hex-5-yn-2-one
PubChem CID75089079
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-(1-aminoethylidene)hex-5-yn-2-one
SMILESC#CCC(C(C)=O)=C(C)N
InChIInChI=1S/C8H11NO/c1-4-5-8(6(2)9)7(3)10/h1H,5,9H2,2-3H3
InChIKeyORBDTBUUYVGPQK-UHFFFAOYSA-N
XLogP0.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;but-3-ynoic acid
CID 175701054
3-methylidenehex-5-yn-2-one
CID 10486810
but-3-ynoic acid;hydrate
CID 141468447
(E)-3-methyl-2-[(Z)-prop-1-enyl]hex-2-en-5-ynamide
CID 142030267
4-oxohept-6-ynamide
CID 158101819
acetyl but-3-ynoate
CID 87155884
3-amino-2-ethylbut-2-enoate
CID 71436958
acetamide
CID 139024037
3-iminopentane-2,4-dione
CID 22149455
nona-1,8-diyne-4,6-dione
CID 88862196
N-acetyl-N-prop-2-ynylacetamide
CID 14025452
5-amino-6,6-dimethylhept-1-yn-4-one
CID 116611317

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylidene)hex-5-yn-2-one?
The IUPAC name of 3-(1-aminoethylidene)hex-5-yn-2-one (CID 75089079) is 3-(1-aminoethylidene)hex-5-yn-2-one.
What is the SMILES notation for 3-(1-aminoethylidene)hex-5-yn-2-one?
The canonical SMILES for 3-(1-aminoethylidene)hex-5-yn-2-one is C#CCC(C(C)=O)=C(C)N.
What is the InChIKey of 3-(1-aminoethylidene)hex-5-yn-2-one?
The InChIKey is ORBDTBUUYVGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-4-5-8(6(2)9)7(3)10/h1H,5,9H2,2-3H3.
What are the key properties of 3-(1-aminoethylidene)hex-5-yn-2-one?
3-(1-aminoethylidene)hex-5-yn-2-one has a molecular weight of 137.18 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylidene)hex-5-yn-2-one is sourced from PubChem (CID 75089079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).