5-methyliminohexan-2-one

C7H13NO — CID 90986553

IUPAC5-methyliminohexan-2-one
SMILESC/N=C(\C)CCC(C)=O
InChIInChI=1S/C7H13NO/c1-6(8-3)4-5-7(2)9/h4-5H2,1-3H3/b8-6+
InChIKeyXMBVYCJIOSMSKD-SOFGYWHQSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About 5-methyliminohexan-2-one

5-methyliminohexan-2-one (PubChem CID 90986553) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-methyliminohexan-2-one.

Molecular Properties

Compound Name5-methyliminohexan-2-one
PubChem CID90986553
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name5-methyliminohexan-2-one
SMILESC/N=C(\C)CCC(C)=O
InChIInChI=1S/C7H13NO/c1-6(8-3)4-5-7(2)9/h4-5H2,1-3H3/b8-6+
InChIKeyXMBVYCJIOSMSKD-SOFGYWHQSA-N
XLogP1.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

2-Acetyl-1-pyrroline
CID 522834
2-(Methylimino)-3-butanone
CID 18322637
Acetylaceton-mono-methylimid
CID 14454679
4-Methyliminopentane-2,3-dione
CID 129655631
6,6,6-Trifluoro-3-methyliminohexan-2-one
CID 91429249
1-(5,5-Dideuterio-3,4-dihydropyrrol-2-yl)ethanone
CID 87340164
4-Propyliminohexan-3-one
CID 85789809
Pentadeuterio-2-acetyl-1-pyrroline
CID 146018659
3-Methyliminocyclohexan-1-one
CID 7157389
2-Methyliminopentan-3-one
CID 12892934
2-Butanone, 3-(propylimino)-
CID 12987906
4-Ethyliminopentan-2-one
CID 18322611

Frequently Asked Questions

What is the IUPAC name of 5-methyliminohexan-2-one?
The IUPAC name of 5-methyliminohexan-2-one (CID 90986553) is 5-methyliminohexan-2-one.
What is the SMILES notation for 5-methyliminohexan-2-one?
The canonical SMILES for 5-methyliminohexan-2-one is C/N=C(\C)CCC(C)=O.
What is the InChIKey of 5-methyliminohexan-2-one?
The InChIKey is XMBVYCJIOSMSKD-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(8-3)4-5-7(2)9/h4-5H2,1-3H3/b8-6+.
What are the key properties of 5-methyliminohexan-2-one?
5-methyliminohexan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyliminohexan-2-one is sourced from PubChem (CID 90986553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).