(5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

C11H13NO2 — CID 139242670

IUPAC(5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCN(C)/C=C1\C=CC=C(C(=O)O)C=C1
InChIInChI=1S/C11H13NO2/c1-12(2)8-9-4-3-5-10(7-6-9)11(13)14/h3-8H,1-2H3,(H,13,14)/b9-8+
InChIKeyICYAWSUYNWRFEF-CMDGGOBGSA-N
MW191.23 g/mol
LogP1.57
Rot. Bonds2

About (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

(5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139242670) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139242670
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCN(C)/C=C1\C=CC=C(C(=O)O)C=C1
InChIInChI=1S/C11H13NO2/c1-12(2)8-9-4-3-5-10(7-6-9)11(13)14/h3-8H,1-2H3,(H,13,14)/b9-8+
InChIKeyICYAWSUYNWRFEF-CMDGGOBGSA-N
XLogP1.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (CID 139242670) is (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is CN(C)/C=C1\C=CC=C(C(=O)O)C=C1.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is ICYAWSUYNWRFEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12(2)8-9-4-3-5-10(7-6-9)11(13)14/h3-8H,1-2H3,(H,13,14)/b9-8+.
What are the key properties of (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
(5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(dimethylaminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139242670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).