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

C8H9ClO — CID 10942712

IUPAC(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESO=C(Cl)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7-/m0/s1
InChIKeyHXYXVFUUHSZSNV-XVMARJQXSA-N
MW156.61 g/mol
LogP1.96
Rot. Bonds1

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

(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride (PubChem CID 10942712) has the molecular formula C8H9ClO and a molecular weight of 156.61 g/mol. Its IUPAC name is (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.

Molecular Properties

Compound Name(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
PubChem CID10942712
Molecular FormulaC8H9ClO
Molecular Weight156.61 g/mol
Exact Mass156.03
IUPAC Name(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESO=C(Cl)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7-/m0/s1
InChIKeyHXYXVFUUHSZSNV-XVMARJQXSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 51.96
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,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The IUPAC name of (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride (CID 10942712) is (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.
What is the SMILES notation for (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The canonical SMILES for (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is O=C(Cl)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The InChIKey is HXYXVFUUHSZSNV-XVMARJQXSA-N. The full InChI is InChI=1S/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2/t5-,6+,7-/m0/s1.
What are the key properties of (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride has a molecular weight of 156.61 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is sourced from PubChem (CID 10942712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).