methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H15ClO2 — CID 70591056

IUPACmethyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(CCCl)CC2C=CC1C2
InChIInChI=1S/C11H15ClO2/c1-14-10(13)11(4-5-12)7-8-2-3-9(11)6-8/h2-3,8-9H,4-7H2,1H3/t8?,9?,11-/m1/s1
InChIKeyCKVXRLRMHPEGSQ-NWGYLPEXSA-N
MW214.69 g/mol
LogP2.37
Rot. Bonds3

About methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 70591056) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID70591056
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Namemethyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(CCCl)CC2C=CC1C2
InChIInChI=1S/C11H15ClO2/c1-14-10(13)11(4-5-12)7-8-2-3-9(11)6-8/h2-3,8-9H,4-7H2,1H3/t8?,9?,11-/m1/s1
InChIKeyCKVXRLRMHPEGSQ-NWGYLPEXSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 70591056) is methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@]1(CCCl)CC2C=CC1C2.
What is the InChIKey of methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CKVXRLRMHPEGSQ-NWGYLPEXSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-14-10(13)11(4-5-12)7-8-2-3-9(11)6-8/h2-3,8-9H,4-7H2,1H3/t8?,9?,11-/m1/s1.
What are the key properties of methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 214.69 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 70591056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).