1-imino-2-methylpentan-3-one

C6H11NO — CID 74515597

IUPAC1-imino-2-methylpentan-3-one
SMILES[H]/N=C/C(C)C(=O)CC
InChIInChI=1S/C6H11NO/c1-3-6(8)5(2)4-7/h4-5,7H,3H2,1-2H3/b7-4+
InChIKeyGDXHCYYLWDYITC-QPJJXVBHSA-N
MW113.16 g/mol
LogP1.25
Rot. Bonds3

About 1-imino-2-methylpentan-3-one

1-imino-2-methylpentan-3-one (PubChem CID 74515597) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-imino-2-methylpentan-3-one.

Molecular Properties

Compound Name1-imino-2-methylpentan-3-one
PubChem CID74515597
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-imino-2-methylpentan-3-one
SMILES[H]/N=C/C(C)C(=O)CC
InChIInChI=1S/C6H11NO/c1-3-6(8)5(2)4-7/h4-5,7H,3H2,1-2H3/b7-4+
InChIKeyGDXHCYYLWDYITC-QPJJXVBHSA-N
XLogP1.25
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-imino-2-methylpentan-3-one?
The IUPAC name of 1-imino-2-methylpentan-3-one (CID 74515597) is 1-imino-2-methylpentan-3-one.
What is the SMILES notation for 1-imino-2-methylpentan-3-one?
The canonical SMILES for 1-imino-2-methylpentan-3-one is [H]/N=C/C(C)C(=O)CC.
What is the InChIKey of 1-imino-2-methylpentan-3-one?
The InChIKey is GDXHCYYLWDYITC-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-6(8)5(2)4-7/h4-5,7H,3H2,1-2H3/b7-4+.
What are the key properties of 1-imino-2-methylpentan-3-one?
1-imino-2-methylpentan-3-one has a molecular weight of 113.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-2-methylpentan-3-one is sourced from PubChem (CID 74515597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).