(1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C9H6Cl6O — CID 23725107

IUPAC(1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCC1C(C=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H6Cl6O/c1-3-4(2-16)8(13)6(11)5(10)7(3,12)9(8,14)15/h2-4H,1H3/t3?,4?,7-,8+/m0/s1
InChIKeyPFIZWXXFGATIMO-LBUOVQDTSA-N
MW342.86 g/mol
LogP4.28
Rot. Bonds1

About (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

(1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 23725107) has the molecular formula C9H6Cl6O and a molecular weight of 342.86 g/mol. Its IUPAC name is (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID23725107
Molecular FormulaC9H6Cl6O
Molecular Weight342.86 g/mol
Exact Mass339.85
IUPAC Name(1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCC1C(C=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H6Cl6O/c1-3-4(2-16)8(13)6(11)5(10)7(3,12)9(8,14)15/h2-4H,1H3/t3?,4?,7-,8+/m0/s1
InChIKeyPFIZWXXFGATIMO-LBUOVQDTSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 23725107) is (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is CC1C(C=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is PFIZWXXFGATIMO-LBUOVQDTSA-N. The full InChI is InChI=1S/C9H6Cl6O/c1-3-4(2-16)8(13)6(11)5(10)7(3,12)9(8,14)15/h2-4H,1H3/t3?,4?,7-,8+/m0/s1.
What are the key properties of (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 342.86 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,4,5,6,7,7-hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 23725107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).