2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate

C12H13ClO3 — CID 45352797

IUPAC2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate
SMILESO=C(OC1CC2CCC1C2)c1ccc(Cl)o1
InChIInChI=1S/C12H13ClO3/c13-11-4-3-9(15-11)12(14)16-10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2
InChIKeyGPSMNVRPVVQCEY-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.28
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate

2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate (PubChem CID 45352797) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate
PubChem CID45352797
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate
SMILESO=C(OC1CC2CCC1C2)c1ccc(Cl)o1
InChIInChI=1S/C12H13ClO3/c13-11-4-3-9(15-11)12(14)16-10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2
InChIKeyGPSMNVRPVVQCEY-UHFFFAOYSA-N
XLogP3.28
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate (CID 45352797) is 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate is O=C(OC1CC2CCC1C2)c1ccc(Cl)o1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate?
The InChIKey is GPSMNVRPVVQCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c13-11-4-3-9(15-11)12(14)16-10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate?
2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate is sourced from PubChem (CID 45352797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).