methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H12O3 — CID 85373400

IUPACmethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1C2O
InChIInChI=1S/C9H12O3/c1-12-9(11)7-4-5-2-3-6(7)8(5)10/h2-3,5-8,10H,4H2,1H3
InChIKeyNJGHRJISZPFCKX-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.34
Rot. Bonds1

About methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 85373400) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID85373400
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2C=CC1C2O
InChIInChI=1S/C9H12O3/c1-12-9(11)7-4-5-2-3-6(7)8(5)10/h2-3,5-8,10H,4H2,1H3
InChIKeyNJGHRJISZPFCKX-UHFFFAOYSA-N
XLogP0.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 85373400) is methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1CC2C=CC1C2O.
What is the InChIKey of methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NJGHRJISZPFCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)7-4-5-2-3-6(7)8(5)10/h2-3,5-8,10H,4H2,1H3.
What are the key properties of methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 85373400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).