5-imino-2-methylidenecyclohexan-1-one

C7H9NO — CID 56628617

IUPAC5-imino-2-methylidenecyclohexan-1-one
SMILES[H]/N=C1\CCC(=C)C(=O)C1
InChIInChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h8H,1-4H2/b8-6+
InChIKeyRSIPAXCCPGEBJI-SOFGYWHQSA-N
MW123.15 g/mol
LogP1.32
Rot. Bonds

About 5-imino-2-methylidenecyclohexan-1-one

5-imino-2-methylidenecyclohexan-1-one (PubChem CID 56628617) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 5-imino-2-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name5-imino-2-methylidenecyclohexan-1-one
PubChem CID56628617
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name5-imino-2-methylidenecyclohexan-1-one
SMILES[H]/N=C1\CCC(=C)C(=O)C1
InChIInChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h8H,1-4H2/b8-6+
InChIKeyRSIPAXCCPGEBJI-SOFGYWHQSA-N
XLogP1.32
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-2-methylidenecyclohexan-1-one?
The IUPAC name of 5-imino-2-methylidenecyclohexan-1-one (CID 56628617) is 5-imino-2-methylidenecyclohexan-1-one.
What is the SMILES notation for 5-imino-2-methylidenecyclohexan-1-one?
The canonical SMILES for 5-imino-2-methylidenecyclohexan-1-one is [H]/N=C1\CCC(=C)C(=O)C1.
What is the InChIKey of 5-imino-2-methylidenecyclohexan-1-one?
The InChIKey is RSIPAXCCPGEBJI-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h8H,1-4H2/b8-6+.
What are the key properties of 5-imino-2-methylidenecyclohexan-1-one?
5-imino-2-methylidenecyclohexan-1-one has a molecular weight of 123.15 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-methylidenecyclohexan-1-one is sourced from PubChem (CID 56628617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).