5-aminohex-1-yn-3-one

C6H9NO — CID 116555909

IUPAC5-aminohex-1-yn-3-one
SMILESC#CC(=O)CC(C)N
InChIInChI=1S/C6H9NO/c1-3-6(8)4-5(2)7/h1,5H,4,7H2,2H3
InChIKeySBBDZYDCGCYDGM-UHFFFAOYSA-N
MW111.14 g/mol
LogP-0.07
Rot. Bonds2

About 5-aminohex-1-yn-3-one

5-aminohex-1-yn-3-one (PubChem CID 116555909) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 5-aminohex-1-yn-3-one.

Molecular Properties

Compound Name5-aminohex-1-yn-3-one
PubChem CID116555909
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name5-aminohex-1-yn-3-one
SMILESC#CC(=O)CC(C)N
InChIInChI=1S/C6H9NO/c1-3-6(8)4-5(2)7/h1,5H,4,7H2,2H3
InChIKeySBBDZYDCGCYDGM-UHFFFAOYSA-N
XLogP-0.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-aminopentan-2-one
CID 25113135
4-Aminopentan-2-one
CID 4861314
Actinium;4-oxopentan-2-ylazanide
CID 20760022
(4S)-4-aminopentan-2-one
CID 40450905
3-Aminohex-5-yn-2-one
CID 57696161
4-Amino-1-deuteriopentan-2-one
CID 58482234
4-Oxopentan-2-ylazanide;yttrium
CID 58936341
(4S)-4-aminohex-5-yn-2-one
CID 59951643
4-Aminopentan-2-one hydrochloride
CID 71756906
4-(Aminomethyl)hex-1-yn-3-one
CID 116575142
5-Amino-4-iminohex-1-yn-3-one
CID 123985950
4-Aminopentan-2-one;methane
CID 159441866

Frequently Asked Questions

What is the IUPAC name of 5-aminohex-1-yn-3-one?
The IUPAC name of 5-aminohex-1-yn-3-one (CID 116555909) is 5-aminohex-1-yn-3-one.
What is the SMILES notation for 5-aminohex-1-yn-3-one?
The canonical SMILES for 5-aminohex-1-yn-3-one is C#CC(=O)CC(C)N.
What is the InChIKey of 5-aminohex-1-yn-3-one?
The InChIKey is SBBDZYDCGCYDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(8)4-5(2)7/h1,5H,4,7H2,2H3.
What are the key properties of 5-aminohex-1-yn-3-one?
5-aminohex-1-yn-3-one has a molecular weight of 111.14 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminohex-1-yn-3-one is sourced from PubChem (CID 116555909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).