5-iminohexane-2,3-dione

C6H9NO2 — CID 163632855

IUPAC5-iminohexane-2,3-dione
SMILES[H]/N=C(\C)CC(=O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(7)3-6(9)5(2)8/h7H,3H2,1-2H3/b7-4+
InChIKeyHXPRUXNYMSXTPL-QPJJXVBHSA-N
MW127.14 g/mol
LogP0.57
Rot. Bonds3

About 5-iminohexane-2,3-dione

5-iminohexane-2,3-dione (PubChem CID 163632855) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 5-iminohexane-2,3-dione.

Molecular Properties

Compound Name5-iminohexane-2,3-dione
PubChem CID163632855
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name5-iminohexane-2,3-dione
SMILES[H]/N=C(\C)CC(=O)C(C)=O
InChIInChI=1S/C6H9NO2/c1-4(7)3-6(9)5(2)8/h7H,3H2,1-2H3/b7-4+
InChIKeyHXPRUXNYMSXTPL-QPJJXVBHSA-N
XLogP0.57
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iminohexane-2,3-dione?
The IUPAC name of 5-iminohexane-2,3-dione (CID 163632855) is 5-iminohexane-2,3-dione.
What is the SMILES notation for 5-iminohexane-2,3-dione?
The canonical SMILES for 5-iminohexane-2,3-dione is [H]/N=C(\C)CC(=O)C(C)=O.
What is the InChIKey of 5-iminohexane-2,3-dione?
The InChIKey is HXPRUXNYMSXTPL-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(7)3-6(9)5(2)8/h7H,3H2,1-2H3/b7-4+.
What are the key properties of 5-iminohexane-2,3-dione?
5-iminohexane-2,3-dione has a molecular weight of 127.14 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminohexane-2,3-dione is sourced from PubChem (CID 163632855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).