(1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid

C11H15NO2 — CID 138599724

IUPAC(1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid
SMILESCNC/C1=C/C/C(C(=O)O)=C\C=C/C1
InChIInChI=1S/C11H15NO2/c1-12-8-9-4-2-3-5-10(7-6-9)11(13)14/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)/b3-2-,9-6+,10-5+
InChIKeyLYMSKWDYDDAQSV-FSTRAKFZSA-N
MW193.25 g/mol
LogP1.49
Rot. Bonds3

About (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid

(1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid (PubChem CID 138599724) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid
PubChem CID138599724
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid
SMILESCNC/C1=C/C/C(C(=O)O)=C\C=C/C1
InChIInChI=1S/C11H15NO2/c1-12-8-9-4-2-3-5-10(7-6-9)11(13)14/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)/b3-2-,9-6+,10-5+
InChIKeyLYMSKWDYDDAQSV-FSTRAKFZSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123654223
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CID 129225051
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CID 134228900
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CID 138599791
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CID 138720487
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CID 141473325
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CID 142140047
CID 142140047

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid (CID 138599724) is (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid is CNC/C1=C/C/C(C(=O)O)=C\C=C/C1.
What is the InChIKey of (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid?
The InChIKey is LYMSKWDYDDAQSV-FSTRAKFZSA-N. The full InChI is InChI=1S/C11H15NO2/c1-12-8-9-4-2-3-5-10(7-6-9)11(13)14/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)/b3-2-,9-6+,10-5+.
What are the key properties of (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid?
(1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid has a molecular weight of 193.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 138599724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).