2-methyl-1-methyliminopentan-3-one

C7H13NO — CID 91354266

IUPAC2-methyl-1-methyliminopentan-3-one
SMILESCCC(=O)C(C)/C=N/C
InChIInChI=1S/C7H13NO/c1-4-7(9)6(2)5-8-3/h5-6H,4H2,1-3H3/b8-5+
InChIKeySJJORAGITIMIJW-VMPITWQZSA-N
MW127.19 g/mol
LogP1.30
Rot. Bonds3

About 2-methyl-1-methyliminopentan-3-one

2-methyl-1-methyliminopentan-3-one (PubChem CID 91354266) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-methyl-1-methyliminopentan-3-one.

Molecular Properties

Compound Name2-methyl-1-methyliminopentan-3-one
PubChem CID91354266
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-methyl-1-methyliminopentan-3-one
SMILESCCC(=O)C(C)/C=N/C
InChIInChI=1S/C7H13NO/c1-4-7(9)6(2)5-8-3/h5-6H,4H2,1-3H3/b8-5+
InChIKeySJJORAGITIMIJW-VMPITWQZSA-N
XLogP1.30
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 ≤ 51.30
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-Acetyl-1-pyrroline
CID 124095334
5,5,5-Trifluoro-4-(methyliminomethyl)pentan-2-one
CID 123532912
1,1,1-Trifluoro-5-methylimino-2-(trifluoromethyl)pentan-3-one
CID 7777510
4-Ethyliminobutan-2-one
CID 409579
4-Methyl-1-[2-[(4-methyl-3-oxopentylidene)amino]ethylimino]pentan-3-one
CID 18322592
4-Methyliminobutan-2-one
CID 19437467
2-methyl-1-(4H-pyrazol-4-yl)propan-1-one
CID 57745452
2-Methyl-4-methyliminopentan-3-one
CID 58722229
1-Imino-2-methylpentan-3-one
CID 74515597
3-methyl-3,4-dihydro-2H-pyridin-5-one
CID 91349977
5-methyl-4,5-dihydro-2H-pyridin-3-one
CID 91467008
1-Imino-4-methylpentan-3-one
CID 118297401

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methyliminopentan-3-one?
The IUPAC name of 2-methyl-1-methyliminopentan-3-one (CID 91354266) is 2-methyl-1-methyliminopentan-3-one.
What is the SMILES notation for 2-methyl-1-methyliminopentan-3-one?
The canonical SMILES for 2-methyl-1-methyliminopentan-3-one is CCC(=O)C(C)/C=N/C.
What is the InChIKey of 2-methyl-1-methyliminopentan-3-one?
The InChIKey is SJJORAGITIMIJW-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-7(9)6(2)5-8-3/h5-6H,4H2,1-3H3/b8-5+.
What are the key properties of 2-methyl-1-methyliminopentan-3-one?
2-methyl-1-methyliminopentan-3-one has a molecular weight of 127.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methyliminopentan-3-one is sourced from PubChem (CID 91354266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).