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

C19H18O2 — CID 68912073

IUPACnaphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)Oc2cccc3ccccc23)CC2C=CC1C2
InChIInChI=1S/C19H18O2/c1-19(12-13-9-10-15(19)11-13)18(20)21-17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13,15H,11-12H2,1H3
InChIKeyDDBNOWDICPAZSV-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.35
Rot. Bonds2

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

naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 68912073) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID68912073
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Namenaphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)Oc2cccc3ccccc23)CC2C=CC1C2
InChIInChI=1S/C19H18O2/c1-19(12-13-9-10-15(19)11-13)18(20)21-17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13,15H,11-12H2,1H3
InChIKeyDDBNOWDICPAZSV-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 68912073) is naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)Oc2cccc3ccccc23)CC2C=CC1C2.
What is the InChIKey of naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DDBNOWDICPAZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-19(12-13-9-10-15(19)11-13)18(20)21-17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13,15H,11-12H2,1H3.
What are the key properties of naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 68912073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).