1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

C16H19NO2 — CID 116584943

IUPAC1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESNC1C=CC(C(=O)CC2OCCc3ccccc32)C1
InChIInChI=1S/C16H19NO2/c17-13-6-5-12(9-13)15(18)10-16-14-4-2-1-3-11(14)7-8-19-16/h1-6,12-13,16H,7-10,17H2
InChIKeyIYYYDJURNMKJKI-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.16
Rot. Bonds3

About 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (PubChem CID 116584943) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
PubChem CID116584943
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESNC1C=CC(C(=O)CC2OCCc3ccccc32)C1
InChIInChI=1S/C16H19NO2/c17-13-6-5-12(9-13)15(18)10-16-14-4-2-1-3-11(14)7-8-19-16/h1-6,12-13,16H,7-10,17H2
InChIKeyIYYYDJURNMKJKI-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1-(4-aminocyclopent-2-en-1-yl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 116584905
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 119376371
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 129425010
3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
CID 116553580
N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The IUPAC name of 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (CID 116584943) is 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.
What is the SMILES notation for 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The canonical SMILES for 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is NC1C=CC(C(=O)CC2OCCc3ccccc32)C1.
What is the InChIKey of 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The InChIKey is IYYYDJURNMKJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c17-13-6-5-12(9-13)15(18)10-16-14-4-2-1-3-11(14)7-8-19-16/h1-6,12-13,16H,7-10,17H2.
What are the key properties of 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone has a molecular weight of 257.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is sourced from PubChem (CID 116584943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).