3-methyliminoheptane-2,5-dione

C8H13NO2 — CID 59059009

IUPAC3-methyliminoheptane-2,5-dione
SMILESCCC(=O)C/C(=N/C)C(C)=O
InChIInChI=1S/C8H13NO2/c1-4-7(11)5-8(9-3)6(2)10/h4-5H2,1-3H3/b9-8-
InChIKeyQSBCYPHYTSDMPT-HJWRWDBZSA-N
MW155.20 g/mol
LogP1.02
Rot. Bonds4

About 3-methyliminoheptane-2,5-dione

3-methyliminoheptane-2,5-dione (PubChem CID 59059009) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-methyliminoheptane-2,5-dione.

Molecular Properties

Compound Name3-methyliminoheptane-2,5-dione
PubChem CID59059009
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-methyliminoheptane-2,5-dione
SMILESCCC(=O)C/C(=N/C)C(C)=O
InChIInChI=1S/C8H13NO2/c1-4-7(11)5-8(9-3)6(2)10/h4-5H2,1-3H3/b9-8-
InChIKeyQSBCYPHYTSDMPT-HJWRWDBZSA-N
XLogP1.02
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.02
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

3-Methyliminocyclohexan-1-one
CID 7157389
2-Methyliminocyclohexan-1-one
CID 18322635
5-Ethyliminohexan-2-one
CID 20666906
4-Methyliminocyclohexan-1-one
CID 21134185
4-Methyliminohexan-2-one
CID 22968350
2,5-Bis(methylimino)cyclohexane-1,4-dione
CID 54568642
2,5-Bis(ethylimino)cyclohexane-1,4-dione
CID 57084198
4,5-Bis(ethylimino)cyclohexane-1,2-dione
CID 57299168
3-Methyliminohexane-2,5-dione
CID 59059008
2-Methyliminocycloheptan-1-one
CID 68343450
5-Methyliminohexan-2-one
CID 90986553
4-Ethyliminocyclohexan-1-one
CID 123314800

Frequently Asked Questions

What is the IUPAC name of 3-methyliminoheptane-2,5-dione?
The IUPAC name of 3-methyliminoheptane-2,5-dione (CID 59059009) is 3-methyliminoheptane-2,5-dione.
What is the SMILES notation for 3-methyliminoheptane-2,5-dione?
The canonical SMILES for 3-methyliminoheptane-2,5-dione is CCC(=O)C/C(=N/C)C(C)=O.
What is the InChIKey of 3-methyliminoheptane-2,5-dione?
The InChIKey is QSBCYPHYTSDMPT-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-7(11)5-8(9-3)6(2)10/h4-5H2,1-3H3/b9-8-.
What are the key properties of 3-methyliminoheptane-2,5-dione?
3-methyliminoheptane-2,5-dione has a molecular weight of 155.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminoheptane-2,5-dione is sourced from PubChem (CID 59059009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).