2-iminohept-6-en-3-one

C7H11NO — CID 123621862

IUPAC2-iminohept-6-en-3-one
SMILES[H]/N=C(\C)C(=O)CCC=C
InChIInChI=1S/C7H11NO/c1-3-4-5-7(9)6(2)8/h3,8H,1,4-5H2,2H3/b8-6+
InChIKeyXQJOOJCNSPKTDQ-SOFGYWHQSA-N
MW125.17 g/mol
LogP1.56
Rot. Bonds4

About 2-iminohept-6-en-3-one

2-iminohept-6-en-3-one (PubChem CID 123621862) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-iminohept-6-en-3-one.

Molecular Properties

Compound Name2-iminohept-6-en-3-one
PubChem CID123621862
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-iminohept-6-en-3-one
SMILES[H]/N=C(\C)C(=O)CCC=C
InChIInChI=1S/C7H11NO/c1-3-4-5-7(9)6(2)8/h3,8H,1,4-5H2,2H3/b8-6+
InChIKeyXQJOOJCNSPKTDQ-SOFGYWHQSA-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_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Fluoro-6-iminohept-1-en-3-one
CID 123365402
Malonyl-bis-ethyleneimine
CID 129818723
4-Iminonon-8-en-2-one
CID 123816697
4-Iminooct-7-en-2-one
CID 123949243
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-4-one
CID 138741480
4-Iminohex-1-en-3-one
CID 141220668
Ethane;3-iminopent-4-en-2-one
CID 145294770
Ethene;3-iminopent-4-en-2-one
CID 156729474
(6-Oxocyclohex-2-en-1-ylidene)azanium
CID 163991159

Frequently Asked Questions

What is the IUPAC name of 2-iminohept-6-en-3-one?
The IUPAC name of 2-iminohept-6-en-3-one (CID 123621862) is 2-iminohept-6-en-3-one.
What is the SMILES notation for 2-iminohept-6-en-3-one?
The canonical SMILES for 2-iminohept-6-en-3-one is [H]/N=C(\C)C(=O)CCC=C.
What is the InChIKey of 2-iminohept-6-en-3-one?
The InChIKey is XQJOOJCNSPKTDQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-4-5-7(9)6(2)8/h3,8H,1,4-5H2,2H3/b8-6+.
What are the key properties of 2-iminohept-6-en-3-one?
2-iminohept-6-en-3-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 2-iminohept-6-en-3-one is sourced from PubChem (CID 123621862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).