2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid

C13H17NO2 — CID 53424517

IUPAC2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
SMILESCC1(C)C2CCC(C=C(C#N)C(=O)O)C1C2
InChIInChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyFVXWDDLIMBRDJT-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.59
Rot. Bonds2

About 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid

2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid (PubChem CID 53424517) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
PubChem CID53424517
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
SMILESCC1(C)C2CCC(C=C(C#N)C(=O)O)C1C2
InChIInChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyFVXWDDLIMBRDJT-UHFFFAOYSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid (CID 53424517) is 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid is CC1(C)C2CCC(C=C(C#N)C(=O)O)C1C2.
What is the InChIKey of 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The InChIKey is FVXWDDLIMBRDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)16/h5,8,10-11H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enoic acid is sourced from PubChem (CID 53424517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).