5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

C13H13BrClNO2 — CID 61096789

IUPAC5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C3CCCO3)c(Cl)cc2N1
InChIInChI=1S/C13H13BrClNO2/c14-13(11-2-1-3-18-11)8-4-7-5-12(17)16-10(7)6-9(8)15/h4,6,11,13H,1-3,5H2,(H,16,17)
InChIKeyCTXQNYFIFJXXLG-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.45
Rot. Bonds2

About 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one

5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 61096789) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
PubChem CID61096789
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Name5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C3CCCO3)c(Cl)cc2N1
InChIInChI=1S/C13H13BrClNO2/c14-13(11-2-1-3-18-11)8-4-7-5-12(17)16-10(7)6-9(8)15/h4,6,11,13H,1-3,5H2,(H,16,17)
InChIKeyCTXQNYFIFJXXLG-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo(oxan-3-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 63015097
6-chloro-5-[ethylamino(oxolan-2-yl)methyl]-1,3-dihydroindol-2-one
CID 43493722
6-chloro-5-[hydroxy(oxan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 63013855
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
CID 115484912
6-chloro-5-[cyclopentyl(hydroxy)methyl]-1,3-dihydroindol-2-one
CID 61082264
6-chloro-5-[chloro(cyclohexyl)methyl]-1,3-dihydroindol-2-one
CID 61084046
6-chloro-5-[cyclohexyl(hydroxy)methyl]-1,3-dihydroindol-2-one
CID 61082859
5-[amino(cyclohexyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 43457574
5-[bromo-(4-bromo-2-chlorophenyl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 63442972
6-chloro-5-[ethylamino(oxan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 63012879
6-chloro-5-(oxolane-2-carbonyl)-1,3-dihydroindol-2-one
CID 43457466
5-[(1S)-1-aminoethyl]-6-chloro-1,3-dihydroindol-2-one
CID 82758304

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one (CID 61096789) is 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(C(Br)C3CCCO3)c(Cl)cc2N1.
What is the InChIKey of 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is CTXQNYFIFJXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2/c14-13(11-2-1-3-18-11)8-4-7-5-12(17)16-10(7)6-9(8)15/h4,6,11,13H,1-3,5H2,(H,16,17).
What are the key properties of 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one?
5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 330.61 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 61096789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).