2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C14H2Br2O6 — CID 12695921

IUPAC2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2c(Br)c(Br)c3c4c(ccc1c24)C(=O)OC3=O
InChIInChI=1S/C14H2Br2O6/c15-9-7-5-3(11(17)21-13(7)19)1-2-4-6(5)8(10(9)16)14(20)22-12(4)18/h1-2H
InChIKeyBFCCPRILMNEAJI-UHFFFAOYSA-N
MW425.97 g/mol
LogP2.99
Rot. Bonds

About 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 12695921) has the molecular formula C14H2Br2O6 and a molecular weight of 425.97 g/mol. Its IUPAC name is 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID12695921
Molecular FormulaC14H2Br2O6
Molecular Weight425.97 g/mol
Exact Mass423.82
IUPAC Name2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2c(Br)c(Br)c3c4c(ccc1c24)C(=O)OC3=O
InChIInChI=1S/C14H2Br2O6/c15-9-7-5-3(11(17)21-13(7)19)1-2-4-6(5)8(10(9)16)14(20)22-12(4)18/h1-2H
InChIKeyBFCCPRILMNEAJI-UHFFFAOYSA-N
XLogP2.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.97
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

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CID 66493
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CID 3663371
5-Bromobenzo[de]isochromene-1,3-dione
CID 3907491
1,7-Dibromo-3,4,9,10-perylenetetracarboxylic dianhydride
CID 11103604
6,7-Dibromobenzo[de]isochromene-1,3-dione
CID 4168208
2,6-Dibromonaphthalene-1,4,5,8-tetracarboxylic Dianhydride
CID 11974609
2-Bromonaphthalene-1,4,5,8-tetracarboxylic 1,8:4,5-Dianhydride
CID 11974660
Diethyl 4-bromo-6-(4-ethoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 138975655
AC1Mjbdi
CID 3089245
3-Bromo-naphthalene-2-carboxylic acid methyl ester
CID 53979125
4-Bromonaphthalic anhydride
CID 57234554
1,2-Dibromoacenaphthylene-5,6-dicarboxylic anhydride
CID 88415951

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 12695921) is 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is O=C1OC(=O)c2c(Br)c(Br)c3c4c(ccc1c24)C(=O)OC3=O.
What is the InChIKey of 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is BFCCPRILMNEAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2Br2O6/c15-9-7-5-3(11(17)21-13(7)19)1-2-4-6(5)8(10(9)16)14(20)22-12(4)18/h1-2H.
What are the key properties of 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 425.97 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 12695921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).