(3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione

C12H9BrO2 — CID 15482879

IUPAC(3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione
SMILESCC1=C2\C(=O)C=C(Br)\C2=C\C(=O)C/C=C\1
InChIInChI=1S/C12H9BrO2/c1-7-3-2-4-8(14)5-9-10(13)6-11(15)12(7)9/h2-3,5-6H,4H2,1H3/b3-2-,9-5-,12-7+
InChIKeyNZHSMSYZUDVTLE-LPCYVXOJSA-N
MW265.11 g/mol
LogP2.62
Rot. Bonds

About (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione

(3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione (PubChem CID 15482879) has the molecular formula C12H9BrO2 and a molecular weight of 265.11 g/mol. Its IUPAC name is (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione.

Molecular Properties

Compound Name(3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione
PubChem CID15482879
Molecular FormulaC12H9BrO2
Molecular Weight265.11 g/mol
Exact Mass263.98
IUPAC Name(3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione
SMILESCC1=C2\C(=O)C=C(Br)\C2=C\C(=O)C/C=C\1
InChIInChI=1S/C12H9BrO2/c1-7-3-2-4-8(14)5-9-10(13)6-11(15)12(7)9/h2-3,5-6H,4H2,1H3/b3-2-,9-5-,12-7+
InChIKeyNZHSMSYZUDVTLE-LPCYVXOJSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione?
The IUPAC name of (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione (CID 15482879) is (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione.
What is the SMILES notation for (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione?
The canonical SMILES for (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione is CC1=C2\C(=O)C=C(Br)\C2=C\C(=O)C/C=C\1.
What is the InChIKey of (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione?
The InChIKey is NZHSMSYZUDVTLE-LPCYVXOJSA-N. The full InChI is InChI=1S/C12H9BrO2/c1-7-3-2-4-8(14)5-9-10(13)6-11(15)12(7)9/h2-3,5-6H,4H2,1H3/b3-2-,9-5-,12-7+.
What are the key properties of (3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione?
(3aE,5Z,9E)-1-bromo-4-methyl-7H-cyclopenta[8]annulene-3,8-dione has a molecular weight of 265.11 g/mol, XLogP of 2.62, 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-4-methyl-7H-cyclopenta[8]annulene-3,8-dione is sourced from PubChem (CID 15482879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).