3-ethyl-4-iminopentan-2-one

C7H13NO — CID 90798974

IUPAC3-ethyl-4-iminopentan-2-one
SMILES[H]/N=C(\C)C(CC)C(C)=O
InChIInChI=1S/C7H13NO/c1-4-7(5(2)8)6(3)9/h7-8H,4H2,1-3H3/b8-5+
InChIKeyKINMGMKYCLWIFS-VMPITWQZSA-N
MW127.19 g/mol
LogP1.64
Rot. Bonds3

About 3-ethyl-4-iminopentan-2-one

3-ethyl-4-iminopentan-2-one (PubChem CID 90798974) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-ethyl-4-iminopentan-2-one.

Molecular Properties

Compound Name3-ethyl-4-iminopentan-2-one
PubChem CID90798974
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-ethyl-4-iminopentan-2-one
SMILES[H]/N=C(\C)C(CC)C(C)=O
InChIInChI=1S/C7H13NO/c1-4-7(5(2)8)6(3)9/h7-8H,4H2,1-3H3/b8-5+
InChIKeyKINMGMKYCLWIFS-VMPITWQZSA-N
XLogP1.64
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.64
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 3-ethyl-4-iminopentan-2-one?
The IUPAC name of 3-ethyl-4-iminopentan-2-one (CID 90798974) is 3-ethyl-4-iminopentan-2-one.
What is the SMILES notation for 3-ethyl-4-iminopentan-2-one?
The canonical SMILES for 3-ethyl-4-iminopentan-2-one is [H]/N=C(\C)C(CC)C(C)=O.
What is the InChIKey of 3-ethyl-4-iminopentan-2-one?
The InChIKey is KINMGMKYCLWIFS-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-7(5(2)8)6(3)9/h7-8H,4H2,1-3H3/b8-5+.
What are the key properties of 3-ethyl-4-iminopentan-2-one?
3-ethyl-4-iminopentan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-iminopentan-2-one is sourced from PubChem (CID 90798974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).