5-amino-6-methylcyclohex-3-en-1-one

C7H11NO — CID 175829218

IUPAC5-amino-6-methylcyclohex-3-en-1-one
SMILESCC1C(=O)CC=CC1N
InChIInChI=1S/C7H11NO/c1-5-6(8)3-2-4-7(5)9/h2-3,5-6H,4,8H2,1H3
InChIKeyPXYPGRNXUDYKES-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.48
Rot. Bonds

About 5-amino-6-methylcyclohex-3-en-1-one

5-amino-6-methylcyclohex-3-en-1-one (PubChem CID 175829218) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 5-amino-6-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name5-amino-6-methylcyclohex-3-en-1-one
PubChem CID175829218
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name5-amino-6-methylcyclohex-3-en-1-one
SMILESCC1C(=O)CC=CC1N
InChIInChI=1S/C7H11NO/c1-5-6(8)3-2-4-7(5)9/h2-3,5-6H,4,8H2,1H3
InChIKeyPXYPGRNXUDYKES-UHFFFAOYSA-N
XLogP0.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.48
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 5-amino-6-methylcyclohex-3-en-1-one?
The IUPAC name of 5-amino-6-methylcyclohex-3-en-1-one (CID 175829218) is 5-amino-6-methylcyclohex-3-en-1-one.
What is the SMILES notation for 5-amino-6-methylcyclohex-3-en-1-one?
The canonical SMILES for 5-amino-6-methylcyclohex-3-en-1-one is CC1C(=O)CC=CC1N.
What is the InChIKey of 5-amino-6-methylcyclohex-3-en-1-one?
The InChIKey is PXYPGRNXUDYKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-5-6(8)3-2-4-7(5)9/h2-3,5-6H,4,8H2,1H3.
What are the key properties of 5-amino-6-methylcyclohex-3-en-1-one?
5-amino-6-methylcyclohex-3-en-1-one has a molecular weight of 125.17 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-methylcyclohex-3-en-1-one is sourced from PubChem (CID 175829218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).