(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride

C10H13ClO — CID 45081571

IUPAC(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride
SMILESC[C@H]1[C@H](C(=O)Cl)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H13ClO/c1-6-7-2-4-8(5-3-7)9(6)10(11)12/h2,4,6-9H,3,5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyZZTYIIXNFXFZFP-XAVMHZPKSA-N
MW184.67 g/mol
LogP2.60
Rot. Bonds1

About (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride

(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride (PubChem CID 45081571) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride
PubChem CID45081571
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride
SMILESC[C@H]1[C@H](C(=O)Cl)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H13ClO/c1-6-7-2-4-8(5-3-7)9(6)10(11)12/h2,4,6-9H,3,5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyZZTYIIXNFXFZFP-XAVMHZPKSA-N
XLogP2.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride?
The IUPAC name of (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride (CID 45081571) is (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride.
What is the SMILES notation for (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride?
The canonical SMILES for (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride is C[C@H]1[C@H](C(=O)Cl)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride?
The InChIKey is ZZTYIIXNFXFZFP-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H13ClO/c1-6-7-2-4-8(5-3-7)9(6)10(11)12/h2,4,6-9H,3,5H2,1H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride?
(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride has a molecular weight of 184.67 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride is sourced from PubChem (CID 45081571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).