1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone

C10H9BrClNO — CID 166407084

IUPAC1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone
SMILESO=C(CCl)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C10H9BrClNO/c11-9-2-1-7-5-13(10(14)4-12)6-8(7)3-9/h1-3H,4-6H2
InChIKeyQHNXKTOCLZGRNX-UHFFFAOYSA-N
MW274.55 g/mol
LogP2.53
Rot. Bonds1

About 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone

1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone (PubChem CID 166407084) has the molecular formula C10H9BrClNO and a molecular weight of 274.55 g/mol. Its IUPAC name is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone
PubChem CID166407084
Molecular FormulaC10H9BrClNO
Molecular Weight274.55 g/mol
Exact Mass272.96
IUPAC Name1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone
SMILESO=C(CCl)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C10H9BrClNO/c11-9-2-1-7-5-13(10(14)4-12)6-8(7)3-9/h1-3H,4-6H2
InChIKeyQHNXKTOCLZGRNX-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 166463445
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 68786097
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
2-chloro-1-[6-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167854687
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
CID 122430084
(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide
CID 164634648
2-(5-bromo-1,3-dihydroisoindol-2-yl)ethanol
CID 82164047
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 166430894
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
5-bromo-N-(2-methoxyphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 166611442
2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
CID 166408836

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone?
The IUPAC name of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone (CID 166407084) is 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone.
What is the SMILES notation for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone?
The canonical SMILES for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone is O=C(CCl)N1Cc2ccc(Br)cc2C1.
What is the InChIKey of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone?
The InChIKey is QHNXKTOCLZGRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO/c11-9-2-1-7-5-13(10(14)4-12)6-8(7)3-9/h1-3H,4-6H2.
What are the key properties of 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone?
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone has a molecular weight of 274.55 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone is sourced from PubChem (CID 166407084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).