(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate

C10H13NO3S — CID 20526495

IUPAC(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C#N)CC2C=CC1C2
InChIInChI=1S/C10H13NO3S/c1-15(12,13)14-7-10(6-11)5-8-2-3-9(10)4-8/h2-3,8-9H,4-5,7H2,1H3
InChIKeyPHUHPOPHEPGZTH-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.07
Rot. Bonds3

About (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate

(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate (PubChem CID 20526495) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
PubChem CID20526495
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(C#N)CC2C=CC1C2
InChIInChI=1S/C10H13NO3S/c1-15(12,13)14-7-10(6-11)5-8-2-3-9(10)4-8/h2-3,8-9H,4-5,7H2,1H3
InChIKeyPHUHPOPHEPGZTH-UHFFFAOYSA-N
XLogP1.07
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate 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 (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
The IUPAC name of (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate (CID 20526495) is (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate.
What is the SMILES notation for (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
The canonical SMILES for (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate is CS(=O)(=O)OCC1(C#N)CC2C=CC1C2.
What is the InChIKey of (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
The InChIKey is PHUHPOPHEPGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15(12,13)14-7-10(6-11)5-8-2-3-9(10)4-8/h2-3,8-9H,4-5,7H2,1H3.
What are the key properties of (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate has a molecular weight of 227.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate is sourced from PubChem (CID 20526495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).