2-(2-adamantylidene)-2-cyanoacetic acid

C13H15NO2 — CID 2843285

IUPAC2-(2-adamantylidene)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H15NO2/c14-6-11(13(15)16)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10H,1-5H2,(H,15,16)/b12-11-
InChIKeyWAHVDKWEFIKBRZ-QXMHVHEDSA-N
MW217.27 g/mol
LogP2.35
Rot. Bonds1

About 2-(2-adamantylidene)-2-cyanoacetic acid

2-(2-adamantylidene)-2-cyanoacetic acid (PubChem CID 2843285) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2-adamantylidene)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(2-adamantylidene)-2-cyanoacetic acid
PubChem CID2843285
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2-adamantylidene)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H15NO2/c14-6-11(13(15)16)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10H,1-5H2,(H,15,16)/b12-11-
InChIKeyWAHVDKWEFIKBRZ-QXMHVHEDSA-N
XLogP2.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.35
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-(2-adamantylidene)-2-cyanoacetic acid?
The IUPAC name of 2-(2-adamantylidene)-2-cyanoacetic acid (CID 2843285) is 2-(2-adamantylidene)-2-cyanoacetic acid.
What is the SMILES notation for 2-(2-adamantylidene)-2-cyanoacetic acid?
The canonical SMILES for 2-(2-adamantylidene)-2-cyanoacetic acid is N#CC(C(=O)O)=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantylidene)-2-cyanoacetic acid?
The InChIKey is WAHVDKWEFIKBRZ-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H15NO2/c14-6-11(13(15)16)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10H,1-5H2,(H,15,16)/b12-11-.
What are the key properties of 2-(2-adamantylidene)-2-cyanoacetic acid?
2-(2-adamantylidene)-2-cyanoacetic acid has a molecular weight of 217.27 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylidene)-2-cyanoacetic acid is sourced from PubChem (CID 2843285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).