5-(4-aminophenyl)cyclohexane-1,3-dione

C12H13NO2 — CID 51063687

IUPAC5-(4-aminophenyl)cyclohexane-1,3-dione
SMILESNc1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C12H13NO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7,13H2
InChIKeyNERQNZIFFMRNEG-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.67
Rot. Bonds1

About 5-(4-aminophenyl)cyclohexane-1,3-dione

5-(4-aminophenyl)cyclohexane-1,3-dione (PubChem CID 51063687) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-(4-aminophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-aminophenyl)cyclohexane-1,3-dione
PubChem CID51063687
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-(4-aminophenyl)cyclohexane-1,3-dione
SMILESNc1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C12H13NO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7,13H2
InChIKeyNERQNZIFFMRNEG-UHFFFAOYSA-N
XLogP1.67
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-aminophenyl)cyclohexane-1,3-dione (CID 51063687) is 5-(4-aminophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-aminophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-aminophenyl)cyclohexane-1,3-dione is Nc1ccc(C2CC(=O)CC(=O)C2)cc1.
What is the InChIKey of 5-(4-aminophenyl)cyclohexane-1,3-dione?
The InChIKey is NERQNZIFFMRNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7,13H2.
What are the key properties of 5-(4-aminophenyl)cyclohexane-1,3-dione?
5-(4-aminophenyl)cyclohexane-1,3-dione has a molecular weight of 203.24 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 51063687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).