1-iminohept-5-en-2-one

C7H11NO — CID 123560377

IUPAC1-iminohept-5-en-2-one
SMILES[H]/N=C/C(=O)CCC=CC
InChIInChI=1S/C7H11NO/c1-2-3-4-5-7(9)6-8/h2-3,6,8H,4-5H2,1H3/b3-2?,8-6+
InChIKeyVIMOFVPUHYUKQF-NHPGJJICSA-N
MW125.17 g/mol
LogP1.56
Rot. Bonds4

About 1-iminohept-5-en-2-one

1-iminohept-5-en-2-one (PubChem CID 123560377) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-iminohept-5-en-2-one.

Molecular Properties

Compound Name1-iminohept-5-en-2-one
PubChem CID123560377
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-iminohept-5-en-2-one
SMILES[H]/N=C/C(=O)CCC=CC
InChIInChI=1S/C7H11NO/c1-2-3-4-5-7(9)6-8/h2-3,6,8H,4-5H2,1H3/b3-2?,8-6+
InChIKeyVIMOFVPUHYUKQF-NHPGJJICSA-N
XLogP1.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-imino-2-methyl-5-oxohexanoic acid
CID 177044408
ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
CID 11344684
(5S)-5-amino-1-iminoheptane-2,6-dione
CID 174311623
hex-4-enethioic S-acid
CID 91532049
4-methanimidoylhex-4-en-3-one
CID 155692065
7-imino-6-oxoheptanenitrile
CID 57035473
8-imino-7-oxooctanenitrile
CID 57189440
ethyl 2-amino-6-imino-5-oxohexanoate
CID 135219340
N-(5-imino-4-oxopentyl)-2-(methylamino)acetamide
CID 167000280
1-(ethylamino)-3-iminopropan-2-one
CID 123214763
octa-2,6-dien-1-imine
CID 172654188
(Z,2E)-2-ethylidenehept-5-enoic acid
CID 101190230

Frequently Asked Questions

What is the IUPAC name of 1-iminohept-5-en-2-one?
The IUPAC name of 1-iminohept-5-en-2-one (CID 123560377) is 1-iminohept-5-en-2-one.
What is the SMILES notation for 1-iminohept-5-en-2-one?
The canonical SMILES for 1-iminohept-5-en-2-one is [H]/N=C/C(=O)CCC=CC.
What is the InChIKey of 1-iminohept-5-en-2-one?
The InChIKey is VIMOFVPUHYUKQF-NHPGJJICSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-5-7(9)6-8/h2-3,6,8H,4-5H2,1H3/b3-2?,8-6+.
What are the key properties of 1-iminohept-5-en-2-one?
1-iminohept-5-en-2-one has a molecular weight of 125.17 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iminohept-5-en-2-one is sourced from PubChem (CID 123560377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).