6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one

C24H16Br2N2O6 — CID 159744693

IUPAC6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(/N=C/c3cc4c(cc3Br)OCO4)ccc2N1.O=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H11BrN2O3.C8H5BrO3/c17-12-6-15-14(21-8-22-15)4-10(12)7-18-11-1-2-13-9(3-11)5-16(20)19-13;9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-4,6-7H,5,8H2,(H,19,20);1-3H,4H2/b18-7+;
InChIKeyNCWZCYIZSFSBQF-CWSPIBBISA-N
MW588.21 g/mol
LogP5.41
Rot. Bonds3

About 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one

6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one (PubChem CID 159744693) has the molecular formula C24H16Br2N2O6 and a molecular weight of 588.21 g/mol. Its IUPAC name is 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one
PubChem CID159744693
Molecular FormulaC24H16Br2N2O6
Molecular Weight588.21 g/mol
Exact Mass585.94
IUPAC Name6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(/N=C/c3cc4c(cc3Br)OCO4)ccc2N1.O=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H11BrN2O3.C8H5BrO3/c17-12-6-15-14(21-8-22-15)4-10(12)7-18-11-1-2-13-9(3-11)5-16(20)19-13;9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-4,6-7H,5,8H2,(H,19,20);1-3H,4H2/b18-7+;
InChIKeyNCWZCYIZSFSBQF-CWSPIBBISA-N
XLogP5.41
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.21
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one?
The IUPAC name of 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one (CID 159744693) is 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one is O=C1Cc2cc(/N=C/c3cc4c(cc3Br)OCO4)ccc2N1.O=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one?
The InChIKey is NCWZCYIZSFSBQF-CWSPIBBISA-N. The full InChI is InChI=1S/C16H11BrN2O3.C8H5BrO3/c17-12-6-15-14(21-8-22-15)4-10(12)7-18-11-1-2-13-9(3-11)5-16(20)19-13;9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-4,6-7H,5,8H2,(H,19,20);1-3H,4H2/b18-7+;.
What are the key properties of 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one?
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one has a molecular weight of 588.21 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-benzodioxole-5-carbaldehyde;5-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 159744693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).