potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate

C8H8KNO2 — CID 142089430

IUPACpotassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate
SMILESNC1=CCC=C(C(=O)[O-])C=C1.[K+]
InChIInChI=1S/C8H9NO2.K/c9-7-3-1-2-6(4-5-7)8(10)11;/h2-5H,1,9H2,(H,10,11);/q;+1/p-1
InChIKeyAMSVHKYYGWQDFQ-UHFFFAOYSA-M
MW189.26 g/mol
LogP-3.53
Rot. Bonds1

About potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate

potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 142089430) has the molecular formula C8H8KNO2 and a molecular weight of 189.26 g/mol. Its IUPAC name is potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namepotassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate
PubChem CID142089430
Molecular FormulaC8H8KNO2
Molecular Weight189.26 g/mol
Exact Mass189.02
IUPAC Namepotassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate
SMILESNC1=CCC=C(C(=O)[O-])C=C1.[K+]
InChIInChI=1S/C8H9NO2.K/c9-7-3-1-2-6(4-5-7)8(10)11;/h2-5H,1,9H2,(H,10,11);/q;+1/p-1
InChIKeyAMSVHKYYGWQDFQ-UHFFFAOYSA-M
XLogP-3.53
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-3.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate (CID 142089430) is potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate is NC1=CCC=C(C(=O)[O-])C=C1.[K+].
What is the InChIKey of potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is AMSVHKYYGWQDFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2.K/c9-7-3-1-2-6(4-5-7)8(10)11;/h2-5H,1,9H2,(H,10,11);/q;+1/p-1.
What are the key properties of potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate?
potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 189.26 g/mol, XLogP of -3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-aminocyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 142089430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).