methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate

C11H13NO2 — CID 88999756

IUPACmethyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC(C#N)CC1C2
InChIInChI=1S/C11H13NO2/c1-7(10(13)14-2)11-4-8(6-12)3-9(11)5-11/h8-9H,1,3-5H2,2H3
InChIKeyLGBOVMVEVLKLSY-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate

methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (PubChem CID 88999756) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
PubChem CID88999756
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC(C#N)CC1C2
InChIInChI=1S/C11H13NO2/c1-7(10(13)14-2)11-4-8(6-12)3-9(11)5-11/h8-9H,1,3-5H2,2H3
InChIKeyLGBOVMVEVLKLSY-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The IUPAC name of methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (CID 88999756) is methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The canonical SMILES for methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is C=C(C(=O)OC)C12CC(C#N)CC1C2.
What is the InChIKey of methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The InChIKey is LGBOVMVEVLKLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7(10(13)14-2)11-4-8(6-12)3-9(11)5-11/h8-9H,1,3-5H2,2H3.
What are the key properties of methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate has a molecular weight of 191.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is sourced from PubChem (CID 88999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).