2-(2-adamantyl)-2-cyanoacetic acid

C13H17NO2 — CID 13341617

IUPAC2-(2-adamantyl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17NO2/c14-6-11(13(15)16)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-12H,1-5H2,(H,15,16)
InChIKeyGOAVCJDPCJZAIO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.28
Rot. Bonds2

About 2-(2-adamantyl)-2-cyanoacetic acid

2-(2-adamantyl)-2-cyanoacetic acid (PubChem CID 13341617) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(2-adamantyl)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(2-adamantyl)-2-cyanoacetic acid
PubChem CID13341617
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(2-adamantyl)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17NO2/c14-6-11(13(15)16)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-12H,1-5H2,(H,15,16)
InChIKeyGOAVCJDPCJZAIO-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-adamantyl)-2-cyanoacetic acid 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-(2-adamantyl)-2-cyanoacetic acid?
The IUPAC name of 2-(2-adamantyl)-2-cyanoacetic acid (CID 13341617) is 2-(2-adamantyl)-2-cyanoacetic acid.
What is the SMILES notation for 2-(2-adamantyl)-2-cyanoacetic acid?
The canonical SMILES for 2-(2-adamantyl)-2-cyanoacetic acid is N#CC(C(=O)O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-2-cyanoacetic acid?
The InChIKey is GOAVCJDPCJZAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-6-11(13(15)16)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-12H,1-5H2,(H,15,16).
What are the key properties of 2-(2-adamantyl)-2-cyanoacetic acid?
2-(2-adamantyl)-2-cyanoacetic acid has a molecular weight of 219.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-2-cyanoacetic acid is sourced from PubChem (CID 13341617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).