1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione

C13H10Cl4O2 — CID 138566997

IUPAC1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione
SMILESCC1CC(C)C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H10Cl4O2/c1-4-3-5(2)13(19)7-6(12(4)18)8(14)10(16)11(17)9(7)15/h4-5H,3H2,1-2H3
InChIKeyRBUCRLQYTQZMKB-UHFFFAOYSA-N
MW340.03 g/mol
LogP5.34
Rot. Bonds

About 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione

1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione (PubChem CID 138566997) has the molecular formula C13H10Cl4O2 and a molecular weight of 340.03 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione
PubChem CID138566997
Molecular FormulaC13H10Cl4O2
Molecular Weight340.03 g/mol
Exact Mass337.94
IUPAC Name1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione
SMILESCC1CC(C)C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H10Cl4O2/c1-4-3-5(2)13(19)7-6(12(4)18)8(14)10(16)11(17)9(7)15/h4-5H,3H2,1-2H3
InChIKeyRBUCRLQYTQZMKB-UHFFFAOYSA-N
XLogP5.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.03
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione?
The IUPAC name of 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione (CID 138566997) is 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione.
What is the SMILES notation for 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione?
The canonical SMILES for 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione is CC1CC(C)C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione?
The InChIKey is RBUCRLQYTQZMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl4O2/c1-4-3-5(2)13(19)7-6(12(4)18)8(14)10(16)11(17)9(7)15/h4-5H,3H2,1-2H3.
What are the key properties of 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione?
1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione has a molecular weight of 340.03 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-6,8-dimethyl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione is sourced from PubChem (CID 138566997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).