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

C14H17NO3 — CID 89021471

IUPACmethyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C#N)(C(=O)CC)C2
InChIInChI=1S/C14H17NO3/c1-4-11(16)13(8-15)5-10-6-14(10,7-13)9(2)12(17)18-3/h10H,2,4-7H2,1,3H3
InChIKeyZGOSQRGFEGTFTP-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.00
Rot. Bonds4

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

methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (PubChem CID 89021471) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
PubChem CID89021471
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C#N)(C(=O)CC)C2
InChIInChI=1S/C14H17NO3/c1-4-11(16)13(8-15)5-10-6-14(10,7-13)9(2)12(17)18-3/h10H,2,4-7H2,1,3H3
InChIKeyZGOSQRGFEGTFTP-UHFFFAOYSA-N
XLogP2.00
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The IUPAC name of methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate (CID 89021471) is methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The canonical SMILES for methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is C=C(C(=O)OC)C12CC1CC(C#N)(C(=O)CC)C2.
What is the InChIKey of methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
The InChIKey is ZGOSQRGFEGTFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-11(16)13(8-15)5-10-6-14(10,7-13)9(2)12(17)18-3/h10H,2,4-7H2,1,3H3.
What are the key properties of methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate?
methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-3-propanoyl-1-bicyclo[3.1.0]hexanyl)prop-2-enoate is sourced from PubChem (CID 89021471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).