4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one

C13H11NO — CID 174581476

IUPAC4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one
SMILESNc1ccccc1-c1cccc(=O)cc1
InChIInChI=1S/C13H11NO/c14-13-7-2-1-6-12(13)10-4-3-5-11(15)9-8-10/h1-9H,14H2
InChIKeyCKUOLEKKQSLXMA-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.30
Rot. Bonds1

About 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one

4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 174581476) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one
PubChem CID174581476
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one
SMILESNc1ccccc1-c1cccc(=O)cc1
InChIInChI=1S/C13H11NO/c14-13-7-2-1-6-12(13)10-4-3-5-11(15)9-8-10/h1-9H,14H2
InChIKeyCKUOLEKKQSLXMA-UHFFFAOYSA-N
XLogP2.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one (CID 174581476) is 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one is Nc1ccccc1-c1cccc(=O)cc1.
What is the InChIKey of 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is CKUOLEKKQSLXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c14-13-7-2-1-6-12(13)10-4-3-5-11(15)9-8-10/h1-9H,14H2.
What are the key properties of 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one?
4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 197.24 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 174581476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).