2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C14H2Br2O6 — CID 11974609

IUPAC2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2c(Br)cc3c4c(c(Br)cc1c24)C(=O)OC3=O
InChIInChI=1S/C14H2Br2O6/c15-5-1-3-7-8-4(12(18)22-13(19)9(5)8)2-6(16)10(7)14(20)21-11(3)17/h1-2H
InChIKeyFEDCHNPLDKDTNS-UHFFFAOYSA-N
MW425.97 g/mol
LogP2.99
Rot. Bonds

About 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 11974609) has the molecular formula C14H2Br2O6 and a molecular weight of 425.97 g/mol. Its IUPAC name is 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID11974609
Molecular FormulaC14H2Br2O6
Molecular Weight425.97 g/mol
Exact Mass423.82
IUPAC Name2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1OC(=O)c2c(Br)cc3c4c(c(Br)cc1c24)C(=O)OC3=O
InChIInChI=1S/C14H2Br2O6/c15-5-1-3-7-8-4(12(18)22-13(19)9(5)8)2-6(16)10(7)14(20)21-11(3)17/h1-2H
InChIKeyFEDCHNPLDKDTNS-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 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

Naphthalenetetracarboxylic dianhydride
CID 6678
1H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 6-bromo-
CID 66493
12-Bromo-3-oxatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
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-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
Dimethyl 13,15-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-dicarboxylate
CID 13268495
AC1Mjbdi
CID 3089245
3-Bromo-naphthalene-2-carboxylic acid methyl ester
CID 53979125
4-Bromonaphthalic anhydride
CID 57234554

Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 11974609) is 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is O=C1OC(=O)c2c(Br)cc3c4c(c(Br)cc1c24)C(=O)OC3=O.
What is the InChIKey of 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is FEDCHNPLDKDTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2Br2O6/c15-5-1-3-7-8-4(12(18)22-13(19)9(5)8)2-6(16)10(7)14(20)21-11(3)17/h1-2H.
What are the key properties of 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-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 2,9-dibromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 11974609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).