5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one

C16H13BrClNO — CID 81111417

IUPAC5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one
SMILESCc1ccc(Br)c(C(Cl)c2ccc3c(c2)CC(=O)N3)c1
InChIInChI=1S/C16H13BrClNO/c1-9-2-4-13(17)12(6-9)16(18)10-3-5-14-11(7-10)8-15(20)19-14/h2-7,16H,8H2,1H3,(H,19,20)
InChIKeyXUYKSAPJJPOCII-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.58
Rot. Bonds2

About 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one

5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one (PubChem CID 81111417) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one
PubChem CID81111417
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one
SMILESCc1ccc(Br)c(C(Cl)c2ccc3c(c2)CC(=O)N3)c1
InChIInChI=1S/C16H13BrClNO/c1-9-2-4-13(17)12(6-9)16(18)10-3-5-14-11(7-10)8-15(20)19-14/h2-7,16H,8H2,1H3,(H,19,20)
InChIKeyXUYKSAPJJPOCII-UHFFFAOYSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromo-5-methylphenyl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 81112630
6-[chloro-(2,5-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085170
6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 114374918
5-[(5-bromo-2-fluorophenyl)-chloromethyl]-1,3-dihydroindol-2-one
CID 61084977
5-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 63210169
6-[chloro-(2,4-dimethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085790
ethane;5-methyl-1,3-dihydroindol-2-one
CID 91234498
5-[chloro-(2-iodophenyl)methyl]-1,3-dihydroindol-2-one
CID 61086610
5-[chloro-(5-methylfuran-2-yl)methyl]-1,3-dihydroindol-2-one
CID 61083783
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydroindol-2-one
CID 61097737
6-[(2-bromophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086600
5-[chloro-(3-methylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 61083583

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one (CID 81111417) is 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one is Cc1ccc(Br)c(C(Cl)c2ccc3c(c2)CC(=O)N3)c1.
What is the InChIKey of 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one?
The InChIKey is XUYKSAPJJPOCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-9-2-4-13(17)12(6-9)16(18)10-3-5-14-11(7-10)8-15(20)19-14/h2-7,16H,8H2,1H3,(H,19,20).
What are the key properties of 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one?
5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one has a molecular weight of 350.64 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methylphenyl)-chloromethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 81111417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).