3-ethyliminopentan-2-one

C7H13NO — CID 123506625

IUPAC3-ethyliminopentan-2-one
SMILESCC/N=C(\CC)C(C)=O
InChIInChI=1S/C7H13NO/c1-4-7(6(3)9)8-5-2/h4-5H2,1-3H3/b8-7+
InChIKeyPHKOQTVBGKQLBC-BQYQJAHWSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About 3-ethyliminopentan-2-one

3-ethyliminopentan-2-one (PubChem CID 123506625) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-ethyliminopentan-2-one.

Molecular Properties

Compound Name3-ethyliminopentan-2-one
PubChem CID123506625
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-ethyliminopentan-2-one
SMILESCC/N=C(\CC)C(C)=O
InChIInChI=1S/C7H13NO/c1-4-7(6(3)9)8-5-2/h4-5H2,1-3H3/b8-7+
InChIKeyPHKOQTVBGKQLBC-BQYQJAHWSA-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_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-Oxopentan-2-ylideneamino)ethylimino]pentan-2-one
CID 138721
2-(Methylimino)-3-butanone
CID 18322637
Acetylaceton-mono-methylimid
CID 14454679
2-Methyl-5,6-dihydropyridin-3(4H)-one
CID 56972721
4-Methyliminopentane-2,3-dione
CID 129655631
Acetylazetine
CID 129737920
1,1,1-Trifluoro-4-propyliminopentan-2-one
CID 118001960
5,5,5-Trifluoro-4-propyliminopentan-2-one
CID 144821708
5,5,5-Trifluoro-4-methyliminopentan-2-one
CID 176049046
Diacetyl-mono-isopropylimin
CID 21136403
4-Propyliminohexan-3-one
CID 85789809
2-acetyl-3-methyl-2H-azirine
CID 85843728

Frequently Asked Questions

What is the IUPAC name of 3-ethyliminopentan-2-one?
The IUPAC name of 3-ethyliminopentan-2-one (CID 123506625) is 3-ethyliminopentan-2-one.
What is the SMILES notation for 3-ethyliminopentan-2-one?
The canonical SMILES for 3-ethyliminopentan-2-one is CC/N=C(\CC)C(C)=O.
What is the InChIKey of 3-ethyliminopentan-2-one?
The InChIKey is PHKOQTVBGKQLBC-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-7(6(3)9)8-5-2/h4-5H2,1-3H3/b8-7+.
What are the key properties of 3-ethyliminopentan-2-one?
3-ethyliminopentan-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 3-ethyliminopentan-2-one is sourced from PubChem (CID 123506625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).