4-iminohex-1-en-3-one

C6H9NO — CID 141220668

IUPAC4-iminohex-1-en-3-one
SMILES[H]/N=C(\CC)C(=O)C=C
InChIInChI=1S/C6H9NO/c1-3-5(7)6(8)4-2/h4,7H,2-3H2,1H3/b7-5+
InChIKeyVKUINHGWTVRGQY-FNORWQNLSA-N
MW111.14 g/mol
LogP1.17
Rot. Bonds3

About 4-iminohex-1-en-3-one

4-iminohex-1-en-3-one (PubChem CID 141220668) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 4-iminohex-1-en-3-one.

Molecular Properties

Compound Name4-iminohex-1-en-3-one
PubChem CID141220668
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name4-iminohex-1-en-3-one
SMILES[H]/N=C(\CC)C(=O)C=C
InChIInChI=1S/C6H9NO/c1-3-5(7)6(8)4-2/h4,7H,2-3H2,1H3/b7-5+
InChIKeyVKUINHGWTVRGQY-FNORWQNLSA-N
XLogP1.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acryloyl acetone oxime
CID 87738471
1-Fluoro-6-iminohept-1-en-3-one
CID 123365402
Malonyl-bis-ethyleneimine
CID 129818723
(E)-5-iminohept-2-en-4-one
CID 123461614
2-Iminohept-6-en-3-one
CID 123621862
4-Iminohex-5-en-2-one
CID 123981827
3-Iminopent-4-en-2-one
CID 124026472
4-Iminohex-5-en-3-one
CID 124031999
7-Iminooct-1-en-3-one
CID 129045735
4-Imino-3-methylidenepentan-2-one
CID 141964336
4-Iminopent-1-en-3-one
CID 144217503
Ethane;3-iminopent-4-en-2-one
CID 145294770

Frequently Asked Questions

What is the IUPAC name of 4-iminohex-1-en-3-one?
The IUPAC name of 4-iminohex-1-en-3-one (CID 141220668) is 4-iminohex-1-en-3-one.
What is the SMILES notation for 4-iminohex-1-en-3-one?
The canonical SMILES for 4-iminohex-1-en-3-one is [H]/N=C(\CC)C(=O)C=C.
What is the InChIKey of 4-iminohex-1-en-3-one?
The InChIKey is VKUINHGWTVRGQY-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-5(7)6(8)4-2/h4,7H,2-3H2,1H3/b7-5+.
What are the key properties of 4-iminohex-1-en-3-one?
4-iminohex-1-en-3-one has a molecular weight of 111.14 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminohex-1-en-3-one is sourced from PubChem (CID 141220668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).