1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one

C13Cl8O — CID 71381539

IUPAC1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one
SMILESO=C1C(Cl)=C(Cl)c2c1c(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2Cl
InChIInChI=1S/C13Cl8O/c14-5-1-2(8(17)11(20)10(19)7(1)16)6(15)4-3(5)9(18)12(21)13(4)22
InChIKeyYJWXTFKDBPJKBR-UHFFFAOYSA-N
MW455.77 g/mol
LogP8.10
Rot. Bonds

About 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one

1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one (PubChem CID 71381539) has the molecular formula C13Cl8O and a molecular weight of 455.77 g/mol. Its IUPAC name is 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one.

Molecular Properties

Compound Name1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one
PubChem CID71381539
Molecular FormulaC13Cl8O
Molecular Weight455.77 g/mol
Exact Mass451.75
IUPAC Name1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one
SMILESO=C1C(Cl)=C(Cl)c2c1c(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2Cl
InChIInChI=1S/C13Cl8O/c14-5-1-2(8(17)11(20)10(19)7(1)16)6(15)4-3(5)9(18)12(21)13(4)22
InChIKeyYJWXTFKDBPJKBR-UHFFFAOYSA-N
XLogP8.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one?
The IUPAC name of 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one (CID 71381539) is 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one.
What is the SMILES notation for 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one?
The canonical SMILES for 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one is O=C1C(Cl)=C(Cl)c2c1c(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2Cl.
What is the InChIKey of 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one?
The InChIKey is YJWXTFKDBPJKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13Cl8O/c14-5-1-2(8(17)11(20)10(19)7(1)16)6(15)4-3(5)9(18)12(21)13(4)22.
What are the key properties of 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one?
1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one has a molecular weight of 455.77 g/mol, XLogP of 8.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7,8,9-octachlorocyclopenta[b]naphthalen-3-one is sourced from PubChem (CID 71381539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).