1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone

C16H15NO — CID 66417221

IUPAC1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
SMILESNc1ccccc1C(=O)CC1Cc2ccccc21
InChIInChI=1S/C16H15NO/c17-15-8-4-3-7-14(15)16(18)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10,17H2
InChIKeyUBDSFYFWXBKVIB-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.18
Rot. Bonds3

About 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone

1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone (PubChem CID 66417221) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone.

Molecular Properties

Compound Name1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
PubChem CID66417221
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
SMILESNc1ccccc1C(=O)CC1Cc2ccccc21
InChIInChI=1S/C16H15NO/c17-15-8-4-3-7-14(15)16(18)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10,17H2
InChIKeyUBDSFYFWXBKVIB-UHFFFAOYSA-N
XLogP3.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.18
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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
CID 115780262
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone
CID 114026848
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-quinoxalin-5-ylethanone
CID 105112421
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
CID 66419552
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(furan-3-yl)ethanone
CID 66419755
1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 116584905
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-pyrazolo[1,5-a]pyrazin-3-ylethanone
CID 103124878
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanone
CID 104799663
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-piperidin-4-ylethanone
CID 116547626

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
The IUPAC name of 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone (CID 66417221) is 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone.
What is the SMILES notation for 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
The canonical SMILES for 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone is Nc1ccccc1C(=O)CC1Cc2ccccc21.
What is the InChIKey of 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
The InChIKey is UBDSFYFWXBKVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c17-15-8-4-3-7-14(15)16(18)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10,17H2.
What are the key properties of 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone has a molecular weight of 237.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone is sourced from PubChem (CID 66417221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).