methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate

C10H13ClO2 — CID 174459451

IUPACmethyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate
SMILESCOC(=O)C(Cl)=C1CC2CCC1C2
InChIInChI=1S/C10H13ClO2/c1-13-10(12)9(11)8-5-6-2-3-7(8)4-6/h6-7H,2-5H2,1H3
InChIKeyPPIMMSQEZKXBKP-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.47
Rot. Bonds1

About methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate

methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate (PubChem CID 174459451) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate.

Molecular Properties

Compound Namemethyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate
PubChem CID174459451
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Namemethyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate
SMILESCOC(=O)C(Cl)=C1CC2CCC1C2
InChIInChI=1S/C10H13ClO2/c1-13-10(12)9(11)8-5-6-2-3-7(8)4-6/h6-7H,2-5H2,1H3
InChIKeyPPIMMSQEZKXBKP-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate?
The IUPAC name of methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate (CID 174459451) is methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate.
What is the SMILES notation for methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate?
The canonical SMILES for methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate is COC(=O)C(Cl)=C1CC2CCC1C2.
What is the InChIKey of methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate?
The InChIKey is PPIMMSQEZKXBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-13-10(12)9(11)8-5-6-2-3-7(8)4-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate?
methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate has a molecular weight of 200.66 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bicyclo[2.2.1]heptanylidene)-2-chloroacetate is sourced from PubChem (CID 174459451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).