1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

C16H14BrNO2 — CID 114982980

IUPAC1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1ccc(Br)cn1
InChIInChI=1S/C16H14BrNO2/c17-12-5-6-14(18-10-12)15(19)9-16-13-4-2-1-3-11(13)7-8-20-16/h1-6,10,16H,7-9H2
InChIKeyVNANPWXZIAYJQO-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.73
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (PubChem CID 114982980) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
PubChem CID114982980
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)c1ccc(Br)cn1
InChIInChI=1S/C16H14BrNO2/c17-12-5-6-14(18-10-12)15(19)9-16-13-4-2-1-3-11(13)7-8-20-16/h1-6,10,16H,7-9H2
InChIKeyVNANPWXZIAYJQO-UHFFFAOYSA-N
XLogP3.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(thiadiazol-4-yl)ethanone
CID 114984049
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
1-(3-amino-5-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116597181
1-(4-amino-3-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116582084
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114984021
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
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 114977236
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (CID 114982980) is 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is O=C(CC1OCCc2ccccc21)c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The InChIKey is VNANPWXZIAYJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-12-5-6-14(18-10-12)15(19)9-16-13-4-2-1-3-11(13)7-8-20-16/h1-6,10,16H,7-9H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone has a molecular weight of 332.20 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is sourced from PubChem (CID 114982980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).