2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione

C16H7BrCl2O2 — CID 13163076

IUPAC2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione
SMILESO=C1C(=Cc2ccccc2Br)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H7BrCl2O2/c17-12-4-2-1-3-8(12)5-11-15(20)9-6-13(18)14(19)7-10(9)16(11)21/h1-7H
InChIKeyMIBLDQIRHHSJMU-UHFFFAOYSA-N
MW382.04 g/mol
LogP5.22
Rot. Bonds1

About 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione

2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione (PubChem CID 13163076) has the molecular formula C16H7BrCl2O2 and a molecular weight of 382.04 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione
PubChem CID13163076
Molecular FormulaC16H7BrCl2O2
Molecular Weight382.04 g/mol
Exact Mass379.90
IUPAC Name2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione
SMILESO=C1C(=Cc2ccccc2Br)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C16H7BrCl2O2/c17-12-4-2-1-3-8(12)5-11-15(20)9-6-13(18)14(19)7-10(9)16(11)21/h1-7H
InChIKeyMIBLDQIRHHSJMU-UHFFFAOYSA-N
XLogP5.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.04
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43068024
2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 126397583
(3E)-3-[(2-bromophenyl)methylidene]-1H-indol-2-one
CID 47102912
(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one
CID 11056145
(2E)-2-[(2-bromophenyl)methylidene]-3H-inden-1-one
CID 2623394
(3Z)-3-[(2-bromophenyl)methylidene]-2-benzofuran-1-one
CID 6508933
5-[(2-bromophenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2884126
2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
CID 1209448
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3512133
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(5E)-5-[(2-bromophenyl)methylidene]imidazolidine-2,4-dione
CID 807692

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione?
The IUPAC name of 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione (CID 13163076) is 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione.
What is the SMILES notation for 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione?
The canonical SMILES for 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione is O=C1C(=Cc2ccccc2Br)C(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione?
The InChIKey is MIBLDQIRHHSJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrCl2O2/c17-12-4-2-1-3-8(12)5-11-15(20)9-6-13(18)14(19)7-10(9)16(11)21/h1-7H.
What are the key properties of 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione?
2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione has a molecular weight of 382.04 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylidene]-5,6-dichloroindene-1,3-dione is sourced from PubChem (CID 13163076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).