(2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid

C13H17NO2 — CID 70943042

IUPAC(2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid
SMILESC/C1=N/C=C/C=C(C(=O)O)\C=C(/C)C1(C)C
InChIInChI=1S/C13H17NO2/c1-9-8-11(12(15)16)6-5-7-14-10(2)13(9,3)4/h5-8H,1-4H3,(H,15,16)/b7-5+,9-8+,11-6+,14-10-
InChIKeyVOGJDOUXCAUBAA-OUTNGLRASA-N
MW219.28 g/mol
LogP2.96
Rot. Bonds1

About (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid

(2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid (PubChem CID 70943042) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid
PubChem CID70943042
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid
SMILESC/C1=N/C=C/C=C(C(=O)O)\C=C(/C)C1(C)C
InChIInChI=1S/C13H17NO2/c1-9-8-11(12(15)16)6-5-7-14-10(2)13(9,3)4/h5-8H,1-4H3,(H,15,16)/b7-5+,9-8+,11-6+,14-10-
InChIKeyVOGJDOUXCAUBAA-OUTNGLRASA-N
XLogP2.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid?
The IUPAC name of (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid (CID 70943042) is (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid.
What is the SMILES notation for (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid?
The canonical SMILES for (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid is C/C1=N/C=C/C=C(C(=O)O)\C=C(/C)C1(C)C.
What is the InChIKey of (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid?
The InChIKey is VOGJDOUXCAUBAA-OUTNGLRASA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-8-11(12(15)16)6-5-7-14-10(2)13(9,3)4/h5-8H,1-4H3,(H,15,16)/b7-5+,9-8+,11-6+,14-10-.
What are the key properties of (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid?
(2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7,8,8,9-tetramethylazonine-5-carboxylic acid is sourced from PubChem (CID 70943042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).