(1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride

C9H8Cl2O2 — CID 56846544

IUPAC(1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
SMILESO=C(Cl)[C@H]1[C@H](C(=O)Cl)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H8Cl2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1
InChIKeyKANQIAARVSWKKG-XZBKPIIZSA-N
MW219.07 g/mol
LogP1.96
Rot. Bonds2

About (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride

(1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride (PubChem CID 56846544) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride.

Molecular Properties

Compound Name(1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
PubChem CID56846544
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Name(1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
SMILESO=C(Cl)[C@H]1[C@H](C(=O)Cl)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H8Cl2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1
InChIKeyKANQIAARVSWKKG-XZBKPIIZSA-N
XLogP1.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
The IUPAC name of (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride (CID 56846544) is (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride.
What is the SMILES notation for (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
The canonical SMILES for (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride is O=C(Cl)[C@H]1[C@H](C(=O)Cl)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
The InChIKey is KANQIAARVSWKKG-XZBKPIIZSA-N. The full InChI is InChI=1S/C9H8Cl2O2/c10-8(12)6-4-1-2-5(3-4)7(6)9(11)13/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
(1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride has a molecular weight of 219.07 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride is sourced from PubChem (CID 56846544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).