(1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride

C10H13ClO — CID 98072331

IUPAC(1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride
SMILESO=C(Cl)[C@H]1[C@@H]2C=CCCCC[C@@H]21
InChIInChI=1S/C10H13ClO/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h3,5,7-9H,1-2,4,6H2/t7-,8+,9+/m1/s1
InChIKeyJILSAADNLTWWGO-VGMNWLOBSA-N
MW184.67 g/mol
LogP2.74
Rot. Bonds1

About (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride

(1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride (PubChem CID 98072331) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride.

Molecular Properties

Compound Name(1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride
PubChem CID98072331
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride
SMILESO=C(Cl)[C@H]1[C@@H]2C=CCCCC[C@@H]21
InChIInChI=1S/C10H13ClO/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h3,5,7-9H,1-2,4,6H2/t7-,8+,9+/m1/s1
InChIKeyJILSAADNLTWWGO-VGMNWLOBSA-N
XLogP2.74
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 ≤ 52.74
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 (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride?
The IUPAC name of (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride (CID 98072331) is (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride.
What is the SMILES notation for (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride?
The canonical SMILES for (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride is O=C(Cl)[C@H]1[C@@H]2C=CCCCC[C@@H]21.
What is the InChIKey of (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride?
The InChIKey is JILSAADNLTWWGO-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H13ClO/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h3,5,7-9H,1-2,4,6H2/t7-,8+,9+/m1/s1.
What are the key properties of (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride?
(1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride has a molecular weight of 184.67 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-bicyclo[6.1.0]non-2-ene-9-carbonyl chloride is sourced from PubChem (CID 98072331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).