2-methyliminopentan-3-one

C6H11NO — CID 12892934

IUPAC2-methyliminopentan-3-one
SMILESCCC(=O)/C(C)=N/C
InChIInChI=1S/C6H11NO/c1-4-6(8)5(2)7-3/h4H2,1-3H3/b7-5+
InChIKeyOBFMXGZYIKCCFQ-FNORWQNLSA-N
MW113.16 g/mol
LogP1.06
Rot. Bonds2

About 2-methyliminopentan-3-one

2-methyliminopentan-3-one (PubChem CID 12892934) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-methyliminopentan-3-one.

Molecular Properties

Compound Name2-methyliminopentan-3-one
PubChem CID12892934
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-methyliminopentan-3-one
SMILESCCC(=O)/C(C)=N/C
InChIInChI=1S/C6H11NO/c1-4-6(8)5(2)7-3/h4H2,1-3H3/b7-5+
InChIKeyOBFMXGZYIKCCFQ-FNORWQNLSA-N
XLogP1.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-methyliminopentan-3-one?
The IUPAC name of 2-methyliminopentan-3-one (CID 12892934) is 2-methyliminopentan-3-one.
What is the SMILES notation for 2-methyliminopentan-3-one?
The canonical SMILES for 2-methyliminopentan-3-one is CCC(=O)/C(C)=N/C.
What is the InChIKey of 2-methyliminopentan-3-one?
The InChIKey is OBFMXGZYIKCCFQ-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO/c1-4-6(8)5(2)7-3/h4H2,1-3H3/b7-5+.
What are the key properties of 2-methyliminopentan-3-one?
2-methyliminopentan-3-one has a molecular weight of 113.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminopentan-3-one is sourced from PubChem (CID 12892934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).