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

C12H15NO2 — CID 88999842

IUPACmethyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C)(C#N)C2
InChIInChI=1S/C12H15NO2/c1-8(10(14)15-3)12-5-9(12)4-11(2,6-12)7-13/h9H,1,4-6H2,2-3H3
InChIKeyRYKWXZYUIVHUCS-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.05
Rot. Bonds2

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

methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (PubChem CID 88999842) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
PubChem CID88999842
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C)(C#N)C2
InChIInChI=1S/C12H15NO2/c1-8(10(14)15-3)12-5-9(12)4-11(2,6-12)7-13/h9H,1,4-6H2,2-3H3
InChIKeyRYKWXZYUIVHUCS-UHFFFAOYSA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.05
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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Related Compounds

CID 59516727
CID 59516727
CID 58689523
CID 58689523
CID 58689536
CID 58689536
CID 88999756
CID 88999756
CID 88999758
CID 88999758
CID 88999759
CID 88999759
CID 88999850
CID 88999850
CID 89021471
CID 89021471
CID 89021472
CID 89021472
CID 164018928
CID 164018928
CID 12000247
CID 12000247
CID 73174263
CID 73174263

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The IUPAC name of methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (CID 88999842) is methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The canonical SMILES for methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is C=C(C(=O)OC)C12CC1CC(C)(C#N)C2.
What is the InChIKey of methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The InChIKey is RYKWXZYUIVHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8(10(14)15-3)12-5-9(12)4-11(2,6-12)7-13/h9H,1,4-6H2,2-3H3.
What are the key properties of methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
methyl 2-(3-cyano-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.05, 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-3-methyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is sourced from PubChem (CID 88999842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).