3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid

C15H19NO2 — CID 68787406

IUPAC3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid
SMILESCC(=CC12CC3CC(CC(C#N)(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H19NO2/c1-10(13(17)18)3-14-4-11-2-12(5-14)7-15(6-11,8-14)9-16/h3,11-12H,2,4-8H2,1H3,(H,17,18)
InChIKeySOTGTFHMVXCKLB-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.13
Rot. Bonds2

About 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid

3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid (PubChem CID 68787406) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid
PubChem CID68787406
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid
SMILESCC(=CC12CC3CC(CC(C#N)(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H19NO2/c1-10(13(17)18)3-14-4-11-2-12(5-14)7-15(6-11,8-14)9-16/h3,11-12H,2,4-8H2,1H3,(H,17,18)
InChIKeySOTGTFHMVXCKLB-UHFFFAOYSA-N
XLogP3.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid (CID 68787406) is 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid is CC(=CC12CC3CC(CC(C#N)(C3)C1)C2)C(=O)O.
What is the InChIKey of 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid?
The InChIKey is SOTGTFHMVXCKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(13(17)18)3-14-4-11-2-12(5-14)7-15(6-11,8-14)9-16/h3,11-12H,2,4-8H2,1H3,(H,17,18).
What are the key properties of 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid?
3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1-adamantyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 68787406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).