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

C9H8Cl2O2 — CID 13163688

IUPAC(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
SMILESO=C(Cl)[C@@H]1C2C=CC(C2)[C@H]1C(=O)Cl
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-TVVDDFTJSA-N
MW219.07 g/mol
LogP1.96
Rot. Bonds2

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

(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride (PubChem CID 13163688) has the molecular formula C9H8Cl2O2 and a molecular weight of 219.07 g/mol. Its IUPAC name is (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride.

Molecular Properties

Compound Name(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
PubChem CID13163688
Molecular FormulaC9H8Cl2O2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Name(2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride
SMILESO=C(Cl)[C@@H]1C2C=CC(C2)[C@H]1C(=O)Cl
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-TVVDDFTJSA-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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Related Compounds

1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride
CID 45081571
3-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 154609774
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
bis(trimethylsilyl) (2S,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101435000
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
bis(trifluoromethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22172266

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
The IUPAC name of (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride (CID 13163688) is (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride.
What is the SMILES notation for (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
The canonical SMILES for (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride is O=C(Cl)[C@@H]1C2C=CC(C2)[C@H]1C(=O)Cl.
What is the InChIKey of (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
The InChIKey is KANQIAARVSWKKG-TVVDDFTJSA-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 (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride?
(2R,3R)-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 (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl chloride is sourced from PubChem (CID 13163688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).