potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C14H11KO2 — CID 101022966

IUPACpotassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESO=C([O-])C1=C(c2ccccc2)C2C=CC1C2.[K+]
InChIInChI=1S/C14H12O2.K/c15-14(16)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9;/h1-7,10-11H,8H2,(H,15,16);/q;+1/p-1
InChIKeyIOPOVLJAOIDAAS-UHFFFAOYSA-M
MW250.34 g/mol
LogP-1.60
Rot. Bonds2

About potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 101022966) has the molecular formula C14H11KO2 and a molecular weight of 250.34 g/mol. Its IUPAC name is potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namepotassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID101022966
Molecular FormulaC14H11KO2
Molecular Weight250.34 g/mol
Exact Mass250.04
IUPAC Namepotassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESO=C([O-])C1=C(c2ccccc2)C2C=CC1C2.[K+]
InChIInChI=1S/C14H12O2.K/c15-14(16)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9;/h1-7,10-11H,8H2,(H,15,16);/q;+1/p-1
InChIKeyIOPOVLJAOIDAAS-UHFFFAOYSA-M
XLogP-1.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sodium Phenylbutyrate
CID 5258
4-Phenylbutyrate
CID 22053264
Butyric acid, 2-methyl-4-phenyl-
CID 16046
4-Phenylpentanoic acid
CID 27877
3-Phenylcyclopentane-1-carboxylic acid
CID 20313173
3-Phenylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 233466
3-Phenylpropionate
CID 4740700
4-Cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-
CID 98115
beta-Methylbenzenebutanoic acid
CID 23739
3-Benzyloxolan-2-one
CID 562758
Dihydro-4-(phenylmethyl)-2(3H)-furanone
CID 5150640
3-Phenyl-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449987

Frequently Asked Questions

What is the IUPAC name of potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 101022966) is potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is O=C([O-])C1=C(c2ccccc2)C2C=CC1C2.[K+].
What is the InChIKey of potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is IOPOVLJAOIDAAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O2.K/c15-14(16)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9;/h1-7,10-11H,8H2,(H,15,16);/q;+1/p-1.
What are the key properties of potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of -1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-phenylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 101022966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).