2-(4-pyridin-2-ylcyclohexylidene)acetic acid

C13H15NO2 — CID 82285129

IUPAC2-(4-pyridin-2-ylcyclohexylidene)acetic acid
SMILESO=C(O)C=C1CCC(c2ccccn2)CC1
InChIInChI=1S/C13H15NO2/c15-13(16)9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-3,8-9,11H,4-7H2,(H,15,16)/b10-9-
InChIKeyMWBSRIXXNKMULU-KTKRTIGZSA-N
MW217.27 g/mol
LogP2.75
Rot. Bonds2

About 2-(4-pyridin-2-ylcyclohexylidene)acetic acid

2-(4-pyridin-2-ylcyclohexylidene)acetic acid (PubChem CID 82285129) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-(4-pyridin-2-ylcyclohexylidene)acetic acid
PubChem CID82285129
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(4-pyridin-2-ylcyclohexylidene)acetic acid
SMILESO=C(O)C=C1CCC(c2ccccn2)CC1
InChIInChI=1S/C13H15NO2/c15-13(16)9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-3,8-9,11H,4-7H2,(H,15,16)/b10-9-
InChIKeyMWBSRIXXNKMULU-KTKRTIGZSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.75
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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Related Compounds

4-pyridin-2-ylcyclohexan-1-one
CID 21187660
(3R)-3-pyridin-2-ylcyclopentan-1-one
CID 39235685
2-(3,5,7-tripyridin-2-ylcyclooctyl)pyridine
CID 58652114
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
4-acetyl-7-pyridin-2-yl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 160934517
(2R)-4-pyridin-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 151065309
4-pyridin-2-ylpiperidine-1-sulfonamide
CID 91607486
(4-pyridin-2-ylcyclohexyl)methanamine
CID 82281318
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
(2S)-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 12045110
3-pyridin-2-ylcyclodecan-1-one
CID 175713281
2-[3-(3,5-dipyridin-2-ylcyclohexyl)-5-pyridin-2-ylcyclohexyl]pyridine
CID 58652054

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylcyclohexylidene)acetic acid?
The IUPAC name of 2-(4-pyridin-2-ylcyclohexylidene)acetic acid (CID 82285129) is 2-(4-pyridin-2-ylcyclohexylidene)acetic acid.
What is the SMILES notation for 2-(4-pyridin-2-ylcyclohexylidene)acetic acid?
The canonical SMILES for 2-(4-pyridin-2-ylcyclohexylidene)acetic acid is O=C(O)C=C1CCC(c2ccccn2)CC1.
What is the InChIKey of 2-(4-pyridin-2-ylcyclohexylidene)acetic acid?
The InChIKey is MWBSRIXXNKMULU-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-3,8-9,11H,4-7H2,(H,15,16)/b10-9-.
What are the key properties of 2-(4-pyridin-2-ylcyclohexylidene)acetic acid?
2-(4-pyridin-2-ylcyclohexylidene)acetic acid has a molecular weight of 217.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylcyclohexylidene)acetic acid is sourced from PubChem (CID 82285129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).