1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone

C15H17NO — CID 116584905

IUPAC1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
SMILESNC1C=CC(C(=O)CC2Cc3ccccc32)C1
InChIInChI=1S/C15H17NO/c16-13-6-5-11(8-13)15(17)9-12-7-10-3-1-2-4-14(10)12/h1-6,11-13H,7-9,16H2
InChIKeyITZNINQZMXKBHM-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.19
Rot. Bonds3

About 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone

1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone (PubChem CID 116584905) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone.

Molecular Properties

Compound Name1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
PubChem CID116584905
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
SMILESNC1C=CC(C(=O)CC2Cc3ccccc32)C1
InChIInChI=1S/C15H17NO/c16-13-6-5-11(8-13)15(17)9-12-7-10-3-1-2-4-14(10)12/h1-6,11-13H,7-9,16H2
InChIKeyITZNINQZMXKBHM-UHFFFAOYSA-N
XLogP2.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminocyclopent-2-en-1-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 116584802
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116584943
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-phenylcyclopropyl)ethanone
CID 115780160
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-piperidin-4-ylethanone
CID 116547626
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
CID 116595996
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(furan-3-yl)ethanone
CID 66419755
4-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-phenylbutan-2-one
CID 116553051

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
The IUPAC name of 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone (CID 116584905) is 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone.
What is the SMILES notation for 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
The canonical SMILES for 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone is NC1C=CC(C(=O)CC2Cc3ccccc32)C1.
What is the InChIKey of 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
The InChIKey is ITZNINQZMXKBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c16-13-6-5-11(8-13)15(17)9-12-7-10-3-1-2-4-14(10)12/h1-6,11-13H,7-9,16H2.
What are the key properties of 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone?
1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone has a molecular weight of 227.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone is sourced from PubChem (CID 116584905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).