1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate

C16H17ClO2 — CID 71409756

IUPAC1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate
SMILESO=C(OC12CC=C(CCCC1)C2)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClO2/c17-14-6-3-5-13(10-14)15(18)19-16-8-2-1-4-12(11-16)7-9-16/h3,5-7,10H,1-2,4,8-9,11H2
InChIKeyQTTVBUOVIPYTQJ-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.53
Rot. Bonds2

About 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate

1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate (PubChem CID 71409756) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate.

Molecular Properties

Compound Name1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate
PubChem CID71409756
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate
SMILESO=C(OC12CC=C(CCCC1)C2)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClO2/c17-14-6-3-5-13(10-14)15(18)19-16-8-2-1-4-12(11-16)7-9-16/h3,5-7,10H,1-2,4,8-9,11H2
InChIKeyQTTVBUOVIPYTQJ-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate?
The IUPAC name of 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate (CID 71409756) is 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate.
What is the SMILES notation for 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate?
The canonical SMILES for 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate is O=C(OC12CC=C(CCCC1)C2)c1cccc(Cl)c1.
What is the InChIKey of 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate?
The InChIKey is QTTVBUOVIPYTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c17-14-6-3-5-13(10-14)15(18)19-16-8-2-1-4-12(11-16)7-9-16/h3,5-7,10H,1-2,4,8-9,11H2.
What are the key properties of 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate?
1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate has a molecular weight of 276.76 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[4.2.1]non-6-enyl 3-chlorobenzoate is sourced from PubChem (CID 71409756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).