(3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione

C11H7BrO2 — CID 15482878

IUPAC(3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione
SMILESO=C1/C=C2/C(Br)=CC(=O)/C2=C/C=C\C1
InChIInChI=1S/C11H7BrO2/c12-10-6-11(14)8-4-2-1-3-7(13)5-9(8)10/h1-2,4-6H,3H2/b2-1-,8-4+,9-5+
InChIKeyHAPQWRGMJKUNDC-RSZQDEMGSA-N
MW251.08 g/mol
LogP2.23
Rot. Bonds

About (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione

(3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione (PubChem CID 15482878) has the molecular formula C11H7BrO2 and a molecular weight of 251.08 g/mol. Its IUPAC name is (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione.

Molecular Properties

Compound Name(3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione
PubChem CID15482878
Molecular FormulaC11H7BrO2
Molecular Weight251.08 g/mol
Exact Mass249.96
IUPAC Name(3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione
SMILESO=C1/C=C2/C(Br)=CC(=O)/C2=C/C=C\C1
InChIInChI=1S/C11H7BrO2/c12-10-6-11(14)8-4-2-1-3-7(13)5-9(8)10/h1-2,4-6H,3H2/b2-1-,8-4+,9-5+
InChIKeyHAPQWRGMJKUNDC-RSZQDEMGSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione 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

3-Bromoazulene-1,5-dione
CID 10900648
1,5-Azulenedione, 3,7-dibromo-
CID 11726819
Tribromtoluchinon
CID 129648867
3,5-Dibromoazulene-1,7-dione
CID 10860026
1,7-Azulenedione, 3-bromo-
CID 11053666
3-Bromo-5,6-dimethyl-1,2-benzoquinone
CID 12687331
Pentalene-1,5-dione
CID 71447096
2-(Bromomethyl)-6-methylene-2,4-cyclohexadien-1-one
CID 85794247
Styronbromid
CID 129639671
Bromtoluchinon
CID 129648575
(6E,8E)-2-bromodeca-1,6,8-trien-5-one
CID 164673222
(3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione
CID 15482879

Frequently Asked Questions

What is the IUPAC name of (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione?
The IUPAC name of (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione (CID 15482878) is (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione.
What is the SMILES notation for (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione?
The canonical SMILES for (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione is O=C1/C=C2/C(Br)=CC(=O)/C2=C/C=C\C1.
What is the InChIKey of (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione?
The InChIKey is HAPQWRGMJKUNDC-RSZQDEMGSA-N. The full InChI is InChI=1S/C11H7BrO2/c12-10-6-11(14)8-4-2-1-3-7(13)5-9(8)10/h1-2,4-6H,3H2/b2-1-,8-4+,9-5+.
What are the key properties of (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione?
(3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione has a molecular weight of 251.08 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,5Z,9E)-1-bromo-7H-cyclopenta[8]annulene-3,8-dione is sourced from PubChem (CID 15482878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).