1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole

C13H8Cl7NO — CID 87090411

IUPAC1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole
SMILESClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.c1cocn1
InChIInChI=1S/C10H5Cl7.C3H3NO/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-2-5-3-4-1/h1-5H;1-3H
InChIKeyPENSJUYPTQRLNW-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.92
Rot. Bonds

About 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole

1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole (PubChem CID 87090411) has the molecular formula C13H8Cl7NO and a molecular weight of 442.38 g/mol. Its IUPAC name is 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole.

Molecular Properties

Compound Name1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole
PubChem CID87090411
Molecular FormulaC13H8Cl7NO
Molecular Weight442.38 g/mol
Exact Mass438.84
IUPAC Name1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole
SMILESClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.c1cocn1
InChIInChI=1S/C10H5Cl7.C3H3NO/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-2-5-3-4-1/h1-5H;1-3H
InChIKeyPENSJUYPTQRLNW-UHFFFAOYSA-N
XLogP5.92
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole?
The IUPAC name of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole (CID 87090411) is 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole.
What is the SMILES notation for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole?
The canonical SMILES for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole is ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.c1cocn1.
What is the InChIKey of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole?
The InChIKey is PENSJUYPTQRLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl7.C3H3NO/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-2-5-3-4-1/h1-5H;1-3H.
What are the key properties of 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole?
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole has a molecular weight of 442.38 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole is sourced from PubChem (CID 87090411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).