3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid

C10H6Cl6O2 — CID 54477452

IUPAC3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid
SMILESO=C(O)C=CC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H6Cl6O2/c11-6-7(12)9(14)4(1-2-5(17)18)3-8(6,13)10(9,15)16/h1-2,4H,3H2,(H,17,18)
InChIKeyXMPBOPWPYZXMMJ-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.48
Rot. Bonds2

About 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid

3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid (PubChem CID 54477452) has the molecular formula C10H6Cl6O2 and a molecular weight of 370.87 g/mol. Its IUPAC name is 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid
PubChem CID54477452
Molecular FormulaC10H6Cl6O2
Molecular Weight370.87 g/mol
Exact Mass367.85
IUPAC Name3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid
SMILESO=C(O)C=CC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H6Cl6O2/c11-6-7(12)9(14)4(1-2-5(17)18)3-8(6,13)10(9,15)16/h1-2,4H,3H2,(H,17,18)
InChIKeyXMPBOPWPYZXMMJ-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid?
The IUPAC name of 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid (CID 54477452) is 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid?
The canonical SMILES for 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid is O=C(O)C=CC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid?
The InChIKey is XMPBOPWPYZXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl6O2/c11-6-7(12)9(14)4(1-2-5(17)18)3-8(6,13)10(9,15)16/h1-2,4H,3H2,(H,17,18).
What are the key properties of 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid?
3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid has a molecular weight of 370.87 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)prop-2-enoic acid is sourced from PubChem (CID 54477452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).