1-methyliminohexan-3-one

C7H13NO — CID 141133667

IUPAC1-methyliminohexan-3-one
SMILESCCCC(=O)C/C=N/C
InChIInChI=1S/C7H13NO/c1-3-4-7(9)5-6-8-2/h6H,3-5H2,1-2H3/b8-6+
InChIKeyJMLJSYPAZJFUMW-SOFGYWHQSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds4

About 1-methyliminohexan-3-one

1-methyliminohexan-3-one (PubChem CID 141133667) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-methyliminohexan-3-one.

Molecular Properties

Compound Name1-methyliminohexan-3-one
PubChem CID141133667
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-methyliminohexan-3-one
SMILESCCCC(=O)C/C=N/C
InChIInChI=1S/C7H13NO/c1-3-4-7(9)5-6-8-2/h6H,3-5H2,1-2H3/b8-6+
InChIKeyJMLJSYPAZJFUMW-SOFGYWHQSA-N
XLogP1.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyliminobutan-2-one
CID 409579
4-Ethyliminopentan-2-one
CID 18322611
1-[2-(3-Oxohexylideneamino)ethylimino]hexan-3-one
CID 18322612
1-Methyliminopentane-2,4-dione
CID 18716504
4-Methyliminobutan-2-one
CID 19437467
5-Iminopentan-2-one
CID 23535290
5-Methyliminohexan-3-one
CID 23564170
4-Propan-2-yliminobutan-2-one
CID 54205274
CID 57895361
CID 57895361
1-Ethyliminobutan-2-one
CID 88472534
6-Iminohexan-3-one
CID 89703394
1-Iminohexan-3-one
CID 90990277

Frequently Asked Questions

What is the IUPAC name of 1-methyliminohexan-3-one?
The IUPAC name of 1-methyliminohexan-3-one (CID 141133667) is 1-methyliminohexan-3-one.
What is the SMILES notation for 1-methyliminohexan-3-one?
The canonical SMILES for 1-methyliminohexan-3-one is CCCC(=O)C/C=N/C.
What is the InChIKey of 1-methyliminohexan-3-one?
The InChIKey is JMLJSYPAZJFUMW-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-4-7(9)5-6-8-2/h6H,3-5H2,1-2H3/b8-6+.
What are the key properties of 1-methyliminohexan-3-one?
1-methyliminohexan-3-one has a molecular weight of 127.19 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyliminohexan-3-one is sourced from PubChem (CID 141133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).