1-iminooct-7-en-2-one

C8H13NO — CID 123423325

IUPAC1-iminooct-7-en-2-one
SMILES[H]/N=C/C(=O)CCCCC=C
InChIInChI=1S/C8H13NO/c1-2-3-4-5-6-8(10)7-9/h2,7,9H,1,3-6H2/b9-7+
InChIKeyQNYIBWBZWJYEBW-VQHVLOKHSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds6

About 1-iminooct-7-en-2-one

1-iminooct-7-en-2-one (PubChem CID 123423325) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-iminooct-7-en-2-one.

Molecular Properties

Compound Name1-iminooct-7-en-2-one
PubChem CID123423325
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-iminooct-7-en-2-one
SMILES[H]/N=C/C(=O)CCCCC=C
InChIInChI=1S/C8H13NO/c1-2-3-4-5-6-8(10)7-9/h2,7,9H,1,3-6H2/b9-7+
InChIKeyQNYIBWBZWJYEBW-VQHVLOKHSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iminooct-7-en-2-one?
The IUPAC name of 1-iminooct-7-en-2-one (CID 123423325) is 1-iminooct-7-en-2-one.
What is the SMILES notation for 1-iminooct-7-en-2-one?
The canonical SMILES for 1-iminooct-7-en-2-one is [H]/N=C/C(=O)CCCCC=C.
What is the InChIKey of 1-iminooct-7-en-2-one?
The InChIKey is QNYIBWBZWJYEBW-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-4-5-6-8(10)7-9/h2,7,9H,1,3-6H2/b9-7+.
What are the key properties of 1-iminooct-7-en-2-one?
1-iminooct-7-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iminooct-7-en-2-one is sourced from PubChem (CID 123423325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).