1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

C17H16BrNO2 — CID 116582084

IUPAC1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESNc1ccc(C(=O)CC2OCCc3ccccc32)cc1Br
InChIInChI=1S/C17H16BrNO2/c18-14-9-12(5-6-15(14)19)16(20)10-17-13-4-2-1-3-11(13)7-8-21-17/h1-6,9,17H,7-8,10,19H2
InChIKeyROMXKRKFFQJYCC-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.92
Rot. Bonds3

About 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (PubChem CID 116582084) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
PubChem CID116582084
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESNc1ccc(C(=O)CC2OCCc3ccccc32)cc1Br
InChIInChI=1S/C17H16BrNO2/c18-14-9-12(5-6-15(14)19)16(20)10-17-13-4-2-1-3-11(13)7-8-21-17/h1-6,9,17H,7-8,10,19H2
InChIKeyROMXKRKFFQJYCC-UHFFFAOYSA-N
XLogP3.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116597181
1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977069
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114984021
1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114982980
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116584943
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
CID 114984049
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79723675
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)-4-methylsulfanylbutan-2-one
CID 114984047

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The IUPAC name of 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (CID 116582084) is 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is Nc1ccc(C(=O)CC2OCCc3ccccc32)cc1Br.
What is the InChIKey of 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The InChIKey is ROMXKRKFFQJYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-14-9-12(5-6-15(14)19)16(20)10-17-13-4-2-1-3-11(13)7-8-21-17/h1-6,9,17H,7-8,10,19H2.
What are the key properties of 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone has a molecular weight of 346.22 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is sourced from PubChem (CID 116582084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).