3-(3-aminophenyl)cyclohex-2-en-1-one

C12H13NO — CID 82647397

IUPAC3-(3-aminophenyl)cyclohex-2-en-1-one
SMILESNc1cccc(C2=CC(=O)CCC2)c1
InChIInChI=1S/C12H13NO/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1,3,5,7-8H,2,4,6,13H2
InChIKeyFQKJAYKWBDLDNG-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.41
Rot. Bonds1

About 3-(3-aminophenyl)cyclohex-2-en-1-one

3-(3-aminophenyl)cyclohex-2-en-1-one (PubChem CID 82647397) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(3-aminophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)cyclohex-2-en-1-one
PubChem CID82647397
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(3-aminophenyl)cyclohex-2-en-1-one
SMILESNc1cccc(C2=CC(=O)CCC2)c1
InChIInChI=1S/C12H13NO/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1,3,5,7-8H,2,4,6,13H2
InChIKeyFQKJAYKWBDLDNG-UHFFFAOYSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(3-aminophenyl)cyclohex-2-en-1-one (CID 82647397) is 3-(3-aminophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-aminophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(3-aminophenyl)cyclohex-2-en-1-one is Nc1cccc(C2=CC(=O)CCC2)c1.
What is the InChIKey of 3-(3-aminophenyl)cyclohex-2-en-1-one?
The InChIKey is FQKJAYKWBDLDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1,3,5,7-8H,2,4,6,13H2.
What are the key properties of 3-(3-aminophenyl)cyclohex-2-en-1-one?
3-(3-aminophenyl)cyclohex-2-en-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 82647397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).