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

C14H3BrO6 — CID 11974660

IUPAC2-bromo-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)c2cc(Br)c3c4c(ccc1c24)C(=O)OC3=O
InChIInChI=1S/C14H3BrO6/c15-7-3-6-8-4(11(16)20-13(6)18)1-2-5-9(8)10(7)14(19)21-12(5)17/h1-3H
InChIKeyMLQKQYZNRQBIKB-UHFFFAOYSA-N
MW347.08 g/mol
LogP2.22
Rot. Bonds

About 2-bromo-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-bromo-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 11974660) has the molecular formula C14H3BrO6 and a molecular weight of 347.08 g/mol. Its IUPAC name is 2-bromo-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-bromo-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 CID11974660
Molecular FormulaC14H3BrO6
Molecular Weight347.08 g/mol
Exact Mass345.91
IUPAC Name2-bromo-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)c2cc(Br)c3c4c(ccc1c24)C(=O)OC3=O
InChIInChI=1S/C14H3BrO6/c15-7-3-6-8-4(11(16)20-13(6)18)1-2-5-9(8)10(7)14(19)21-12(5)17/h1-3H
InChIKeyMLQKQYZNRQBIKB-UHFFFAOYSA-N
XLogP2.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Naphthalenetetracarboxylic dianhydride
CID 6678
1H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 6-bromo-
CID 66493
2-Bromo-6-methoxycarbonylnaphthalene
CID 854134
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
dimethyl (1S,4aS,10aR)-7-bromo-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6-dicarboxylate
CID 44362212
6,7-Dibromobenzo[de]isochromene-1,3-dione
CID 4168208
2,6-Dibromonaphthalene-1,4,5,8-tetracarboxylic Dianhydride
CID 11974609
Methyl 5-bromo-2-naphthoate
CID 13477022
7-bromo-3,4-dihydro-1H-2-benzopyran-1,3-dione
CID 18507796
Methyl 4-bromo-1-naphthoate
CID 22711886

Frequently Asked Questions

What is the IUPAC name of 2-bromo-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-bromo-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 11974660) is 2-bromo-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-bromo-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-bromo-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)c2cc(Br)c3c4c(ccc1c24)C(=O)OC3=O.
What is the InChIKey of 2-bromo-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 MLQKQYZNRQBIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3BrO6/c15-7-3-6-8-4(11(16)20-13(6)18)1-2-5-9(8)10(7)14(19)21-12(5)17/h1-3H.
What are the key properties of 2-bromo-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-bromo-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 347.08 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-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 11974660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).