naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H14O3 — CID 172698006

IUPACnaphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)Oc1cccc3ccccc13)C2
InChIInChI=1S/C18H14O3/c19-17-12-8-9-14(17)15(10-12)18(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-9,12,14-15H,10H2
InChIKeyCOTNJMZFDUALLE-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.14
Rot. Bonds2

About naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172698006) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172698006
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Namenaphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)Oc1cccc3ccccc13)C2
InChIInChI=1S/C18H14O3/c19-17-12-8-9-14(17)15(10-12)18(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-9,12,14-15H,10H2
InChIKeyCOTNJMZFDUALLE-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172698006) is naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C1C2C=CC1C(C(=O)Oc1cccc3ccccc13)C2.
What is the InChIKey of naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is COTNJMZFDUALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c19-17-12-8-9-14(17)15(10-12)18(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-9,12,14-15H,10H2.
What are the key properties of naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172698006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).