3-methyliminohexane-2,5-dione

C7H11NO2 — CID 59059008

IUPAC3-methyliminohexane-2,5-dione
SMILESC/N=C(\CC(C)=O)C(C)=O
InChIInChI=1S/C7H11NO2/c1-5(9)4-7(8-3)6(2)10/h4H2,1-3H3/b8-7+
InChIKeyROYXYAANDFPVPL-BQYQJAHWSA-N
MW141.17 g/mol
LogP0.63
Rot. Bonds3

About 3-methyliminohexane-2,5-dione

3-methyliminohexane-2,5-dione (PubChem CID 59059008) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-methyliminohexane-2,5-dione.

Molecular Properties

Compound Name3-methyliminohexane-2,5-dione
PubChem CID59059008
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-methyliminohexane-2,5-dione
SMILESC/N=C(\CC(C)=O)C(C)=O
InChIInChI=1S/C7H11NO2/c1-5(9)4-7(8-3)6(2)10/h4H2,1-3H3/b8-7+
InChIKeyROYXYAANDFPVPL-BQYQJAHWSA-N
XLogP0.63
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.63
H-Bond Donors ≤ 50
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'}

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Related Compounds

Acetylaceton-mono-methylimid
CID 14454679
4-Methyliminopentane-2,3-dione
CID 129655631
3-Methyliminocyclohexan-1-one
CID 7157389
2-Methyliminopentan-3-one
CID 12892934
4-Ethyliminopentan-2-one
CID 18322611
2-Methyliminocyclohexan-1-one
CID 18322635
3-Methyliminopentan-2-one
CID 20230030
5-Ethyliminohexan-2-one
CID 20666906
3-Methyliminopentane-2,4-dione
CID 20753557
3-Methyliminohexane-2,4-dione
CID 20816113
4-Methyliminocyclohexan-1-one
CID 21134185
4-Methyliminohexan-2-one
CID 22968350

Frequently Asked Questions

What is the IUPAC name of 3-methyliminohexane-2,5-dione?
The IUPAC name of 3-methyliminohexane-2,5-dione (CID 59059008) is 3-methyliminohexane-2,5-dione.
What is the SMILES notation for 3-methyliminohexane-2,5-dione?
The canonical SMILES for 3-methyliminohexane-2,5-dione is C/N=C(\CC(C)=O)C(C)=O.
What is the InChIKey of 3-methyliminohexane-2,5-dione?
The InChIKey is ROYXYAANDFPVPL-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(9)4-7(8-3)6(2)10/h4H2,1-3H3/b8-7+.
What are the key properties of 3-methyliminohexane-2,5-dione?
3-methyliminohexane-2,5-dione has a molecular weight of 141.17 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminohexane-2,5-dione is sourced from PubChem (CID 59059008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).