5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one

C11H10BrNO2 — CID 12982620

IUPAC5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
SMILESC=CCC1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO2/c1-2-5-11(15)8-6-7(12)3-4-9(8)13-10(11)14/h2-4,6,15H,1,5H2,(H,13,14)
InChIKeyBPJKTBMSGJPVDG-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.16
Rot. Bonds2

About 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one

5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one (PubChem CID 12982620) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
PubChem CID12982620
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
SMILESC=CCC1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO2/c1-2-5-11(15)8-6-7(12)3-4-9(8)13-10(11)14/h2-4,6,15H,1,5H2,(H,13,14)
InChIKeyBPJKTBMSGJPVDG-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one (CID 12982620) is 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one is C=CCC1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one?
The InChIKey is BPJKTBMSGJPVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-5-11(15)8-6-7(12)3-4-9(8)13-10(11)14/h2-4,6,15H,1,5H2,(H,13,14).
What are the key properties of 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one?
5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one has a molecular weight of 268.11 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one is sourced from PubChem (CID 12982620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).