2-amino-3-ethenylcyclohexan-1-one

C8H13NO — CID 67266510

IUPAC2-amino-3-ethenylcyclohexan-1-one
SMILESC=CC1CCCC(=O)C1N
InChIInChI=1S/C8H13NO/c1-2-6-4-3-5-7(10)8(6)9/h2,6,8H,1,3-5,9H2
InChIKeyMSHRVVGQDSMIKK-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.87
Rot. Bonds1

About 2-amino-3-ethenylcyclohexan-1-one

2-amino-3-ethenylcyclohexan-1-one (PubChem CID 67266510) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-amino-3-ethenylcyclohexan-1-one.

Molecular Properties

Compound Name2-amino-3-ethenylcyclohexan-1-one
PubChem CID67266510
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-amino-3-ethenylcyclohexan-1-one
SMILESC=CC1CCCC(=O)C1N
InChIInChI=1S/C8H13NO/c1-2-6-4-3-5-7(10)8(6)9/h2,6,8H,1,3-5,9H2
InChIKeyMSHRVVGQDSMIKK-UHFFFAOYSA-N
XLogP0.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethenylcyclohexan-1-one?
The IUPAC name of 2-amino-3-ethenylcyclohexan-1-one (CID 67266510) is 2-amino-3-ethenylcyclohexan-1-one.
What is the SMILES notation for 2-amino-3-ethenylcyclohexan-1-one?
The canonical SMILES for 2-amino-3-ethenylcyclohexan-1-one is C=CC1CCCC(=O)C1N.
What is the InChIKey of 2-amino-3-ethenylcyclohexan-1-one?
The InChIKey is MSHRVVGQDSMIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-6-4-3-5-7(10)8(6)9/h2,6,8H,1,3-5,9H2.
What are the key properties of 2-amino-3-ethenylcyclohexan-1-one?
2-amino-3-ethenylcyclohexan-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethenylcyclohexan-1-one is sourced from PubChem (CID 67266510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).