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

C16H14BrNO2 — CID 104799040

IUPAC2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
SMILESO=C(Cc1cncc(Br)c1)C1COc2ccccc2C1
InChIInChI=1S/C16H14BrNO2/c17-14-5-11(8-18-9-14)6-15(19)13-7-12-3-1-2-4-16(12)20-10-13/h1-5,8-9,13H,6-7,10H2
InChIKeyZXESRLRRBBMLCJ-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.21
Rot. Bonds3

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

2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone (PubChem CID 104799040) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
PubChem CID104799040
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
SMILESO=C(Cc1cncc(Br)c1)C1COc2ccccc2C1
InChIInChI=1S/C16H14BrNO2/c17-14-5-11(8-18-9-14)6-15(19)13-7-12-3-1-2-4-16(12)20-10-13/h1-5,8-9,13H,6-7,10H2
InChIKeyZXESRLRRBBMLCJ-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65408168
1-(3,4-dihydro-2H-chromen-3-yl)-2-[3-methyl-4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 165108124
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600819
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
CID 65407017
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
1-(3,4-dihydro-2H-chromen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 65407021
1-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]ethanone
CID 165065499
1-(3-aminocyclopentyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116587348
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
1-(3-aminocyclohexyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116569032
N-(4-bromophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578129

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone (CID 104799040) is 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone is O=C(Cc1cncc(Br)c1)C1COc2ccccc2C1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone?
The InChIKey is ZXESRLRRBBMLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-14-5-11(8-18-9-14)6-15(19)13-7-12-3-1-2-4-16(12)20-10-13/h1-5,8-9,13H,6-7,10H2.
What are the key properties of 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone?
2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone has a molecular weight of 332.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone is sourced from PubChem (CID 104799040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).