6-amino-5-iminohexan-3-one

C6H12N2O — CID 156524550

IUPAC6-amino-5-iminohexan-3-one
SMILES[H]/N=C(\CN)CC(=O)CC
InChIInChI=1S/C6H12N2O/c1-2-6(9)3-5(8)4-7/h8H,2-4,7H2,1H3/b8-5-
InChIKeyLILDHQDBMJFNJO-YVMONPNESA-N
MW128.17 g/mol
LogP0.33
Rot. Bonds4

About 6-amino-5-iminohexan-3-one

6-amino-5-iminohexan-3-one (PubChem CID 156524550) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 6-amino-5-iminohexan-3-one.

Molecular Properties

Compound Name6-amino-5-iminohexan-3-one
PubChem CID156524550
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name6-amino-5-iminohexan-3-one
SMILES[H]/N=C(\CN)CC(=O)CC
InChIInChI=1S/C6H12N2O/c1-2-6(9)3-5(8)4-7/h8H,2-4,7H2,1H3/b8-5-
InChIKeyLILDHQDBMJFNJO-YVMONPNESA-N
XLogP0.33
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-iminohexan-3-one?
The IUPAC name of 6-amino-5-iminohexan-3-one (CID 156524550) is 6-amino-5-iminohexan-3-one.
What is the SMILES notation for 6-amino-5-iminohexan-3-one?
The canonical SMILES for 6-amino-5-iminohexan-3-one is [H]/N=C(\CN)CC(=O)CC.
What is the InChIKey of 6-amino-5-iminohexan-3-one?
The InChIKey is LILDHQDBMJFNJO-YVMONPNESA-N. The full InChI is InChI=1S/C6H12N2O/c1-2-6(9)3-5(8)4-7/h8H,2-4,7H2,1H3/b8-5-.
What are the key properties of 6-amino-5-iminohexan-3-one?
6-amino-5-iminohexan-3-one has a molecular weight of 128.17 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-iminohexan-3-one is sourced from PubChem (CID 156524550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).