3-methyliminopent-4-en-2-one

C6H9NO — CID 143225458

IUPAC3-methyliminopent-4-en-2-one
SMILESC=C/C(=N\C)C(C)=O
InChIInChI=1S/C6H9NO/c1-4-6(7-3)5(2)8/h4H,1H2,2-3H3/b7-6+
InChIKeyXRHUHSAZYXXLGU-VOTSOKGWSA-N
MW111.14 g/mol
LogP0.83
Rot. Bonds2

About 3-methyliminopent-4-en-2-one

3-methyliminopent-4-en-2-one (PubChem CID 143225458) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-methyliminopent-4-en-2-one.

Molecular Properties

Compound Name3-methyliminopent-4-en-2-one
PubChem CID143225458
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-methyliminopent-4-en-2-one
SMILESC=C/C(=N\C)C(C)=O
InChIInChI=1S/C6H9NO/c1-4-6(7-3)5(2)8/h4H,1H2,2-3H3/b7-6+
InChIKeyXRHUHSAZYXXLGU-VOTSOKGWSA-N
XLogP0.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.83
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

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3-Methyliminohex-4-en-2-one
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3-Iminopent-4-en-2-one
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4-Iminohex-5-en-3-one
CID 124031999
(Z)-3-methyliminohex-4-en-2-one
CID 130306278
3-Ethenyliminopent-4-en-2-one
CID 139292734
7-Methyl-8-methyliminonona-1,5,6-trien-3-one
CID 139497981
butan-2-one;ethane;molecular hydrogen;propane;N-propylpent-1-en-3-imine
CID 141772033
(Z)-3-methyliminohept-4-en-2-one
CID 143010530
(Z)-3-ethyliminohex-4-en-2-one
CID 143067211
(Z)-3-ethyliminohept-4-en-2-one
CID 143622818
methane;N'-methyl-N-(4-oxopent-1-en-3-ylidene)methanimidamide
CID 144059758

Frequently Asked Questions

What is the IUPAC name of 3-methyliminopent-4-en-2-one?
The IUPAC name of 3-methyliminopent-4-en-2-one (CID 143225458) is 3-methyliminopent-4-en-2-one.
What is the SMILES notation for 3-methyliminopent-4-en-2-one?
The canonical SMILES for 3-methyliminopent-4-en-2-one is C=C/C(=N\C)C(C)=O.
What is the InChIKey of 3-methyliminopent-4-en-2-one?
The InChIKey is XRHUHSAZYXXLGU-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NO/c1-4-6(7-3)5(2)8/h4H,1H2,2-3H3/b7-6+.
What are the key properties of 3-methyliminopent-4-en-2-one?
3-methyliminopent-4-en-2-one has a molecular weight of 111.14 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminopent-4-en-2-one is sourced from PubChem (CID 143225458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).