4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride

C8H5Cl3O — CID 87205958

IUPAC4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
SMILESO=C(Cl)C1C2=CC=C(Cl)CC21Cl
InChIInChI=1S/C8H5Cl3O/c9-4-1-2-5-6(7(10)12)8(5,11)3-4/h1-2,6H,3H2
InChIKeyCNWVKVQQBLJFND-UHFFFAOYSA-N
MW223.49 g/mol
LogP2.81
Rot. Bonds1

About 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride

4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride (PubChem CID 87205958) has the molecular formula C8H5Cl3O and a molecular weight of 223.49 g/mol. Its IUPAC name is 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride.

Molecular Properties

Compound Name4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
PubChem CID87205958
Molecular FormulaC8H5Cl3O
Molecular Weight223.49 g/mol
Exact Mass221.94
IUPAC Name4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride
SMILESO=C(Cl)C1C2=CC=C(Cl)CC21Cl
InChIInChI=1S/C8H5Cl3O/c9-4-1-2-5-6(7(10)12)8(5,11)3-4/h1-2,6H,3H2
InChIKeyCNWVKVQQBLJFND-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The IUPAC name of 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride (CID 87205958) is 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride.
What is the SMILES notation for 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The canonical SMILES for 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride is O=C(Cl)C1C2=CC=C(Cl)CC21Cl.
What is the InChIKey of 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
The InChIKey is CNWVKVQQBLJFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O/c9-4-1-2-5-6(7(10)12)8(5,11)3-4/h1-2,6H,3H2.
What are the key properties of 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride?
4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride has a molecular weight of 223.49 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichlorobicyclo[4.1.0]hepta-1,3-diene-7-carbonyl chloride is sourced from PubChem (CID 87205958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).