5-amino-4-iminohex-1-yn-3-one

C6H8N2O — CID 123985950

IUPAC5-amino-4-iminohex-1-yn-3-one
SMILES[H]/N=C(/C(=O)C#C)C(C)N
InChIInChI=1S/C6H8N2O/c1-3-5(9)6(8)4(2)7/h1,4,8H,7H2,2H3/b8-6+
InChIKeySUTGBTPRBYVRPF-SOFGYWHQSA-N
MW124.14 g/mol
LogP-0.44
Rot. Bonds2

About 5-amino-4-iminohex-1-yn-3-one

5-amino-4-iminohex-1-yn-3-one (PubChem CID 123985950) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 5-amino-4-iminohex-1-yn-3-one.

Molecular Properties

Compound Name5-amino-4-iminohex-1-yn-3-one
PubChem CID123985950
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name5-amino-4-iminohex-1-yn-3-one
SMILES[H]/N=C(/C(=O)C#C)C(C)N
InChIInChI=1S/C6H8N2O/c1-3-5(9)6(8)4(2)7/h1,4,8H,7H2,2H3/b8-6+
InChIKeySUTGBTPRBYVRPF-SOFGYWHQSA-N
XLogP-0.44
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-aminohex-5-yn-2-one
CID 59951643
4-Amino-3-methyliminopentan-2-one
CID 123465200
4-Amino-3-iminopentan-2-one
CID 123839236
4-Aminohex-5-yn-2-one
CID 20641837
5-Aminohex-1-yn-3-one
CID 116555909

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-iminohex-1-yn-3-one?
The IUPAC name of 5-amino-4-iminohex-1-yn-3-one (CID 123985950) is 5-amino-4-iminohex-1-yn-3-one.
What is the SMILES notation for 5-amino-4-iminohex-1-yn-3-one?
The canonical SMILES for 5-amino-4-iminohex-1-yn-3-one is [H]/N=C(/C(=O)C#C)C(C)N.
What is the InChIKey of 5-amino-4-iminohex-1-yn-3-one?
The InChIKey is SUTGBTPRBYVRPF-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-5(9)6(8)4(2)7/h1,4,8H,7H2,2H3/b8-6+.
What are the key properties of 5-amino-4-iminohex-1-yn-3-one?
5-amino-4-iminohex-1-yn-3-one has a molecular weight of 124.14 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-iminohex-1-yn-3-one is sourced from PubChem (CID 123985950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).