3,4-diethylazete-2-carboxylic acid

C8H11NO2 — CID 150664680

IUPAC3,4-diethylazete-2-carboxylic acid
SMILESCCC1=NC(C(=O)O)=C1CC
InChIInChI=1S/C8H11NO2/c1-3-5-6(4-2)9-7(5)8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyJEPPNQRTZCQXQA-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.60
Rot. Bonds3

About 3,4-diethylazete-2-carboxylic acid

3,4-diethylazete-2-carboxylic acid (PubChem CID 150664680) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3,4-diethylazete-2-carboxylic acid.

Molecular Properties

Compound Name3,4-diethylazete-2-carboxylic acid
PubChem CID150664680
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3,4-diethylazete-2-carboxylic acid
SMILESCCC1=NC(C(=O)O)=C1CC
InChIInChI=1S/C8H11NO2/c1-3-5-6(4-2)9-7(5)8(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyJEPPNQRTZCQXQA-UHFFFAOYSA-N
XLogP1.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylazete-2-carboxylic acid?
The IUPAC name of 3,4-diethylazete-2-carboxylic acid (CID 150664680) is 3,4-diethylazete-2-carboxylic acid.
What is the SMILES notation for 3,4-diethylazete-2-carboxylic acid?
The canonical SMILES for 3,4-diethylazete-2-carboxylic acid is CCC1=NC(C(=O)O)=C1CC.
What is the InChIKey of 3,4-diethylazete-2-carboxylic acid?
The InChIKey is JEPPNQRTZCQXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-5-6(4-2)9-7(5)8(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 3,4-diethylazete-2-carboxylic acid?
3,4-diethylazete-2-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylazete-2-carboxylic acid is sourced from PubChem (CID 150664680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).