ethyl 2-aminoazulene-1-carboxylate

C13H13NO2 — CID 11458568

IUPACethyl 2-aminoazulene-1-carboxylate
SMILESCCOC(=O)c1c(N)cc2cccccc1-2
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)12-10-7-5-3-4-6-9(10)8-11(12)14/h3-8H,2,14H2,1H3
InChIKeyCTJOAWXUOKKKNM-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.55
Rot. Bonds2

About ethyl 2-aminoazulene-1-carboxylate

ethyl 2-aminoazulene-1-carboxylate (PubChem CID 11458568) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-aminoazulene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-aminoazulene-1-carboxylate
PubChem CID11458568
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 2-aminoazulene-1-carboxylate
SMILESCCOC(=O)c1c(N)cc2cccccc1-2
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)12-10-7-5-3-4-6-9(10)8-11(12)14/h3-8H,2,14H2,1H3
InChIKeyCTJOAWXUOKKKNM-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-aminoazulene-1-carboxylic acid
CID 139642161
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-aminoazulene-1-carboxylate?
The IUPAC name of ethyl 2-aminoazulene-1-carboxylate (CID 11458568) is ethyl 2-aminoazulene-1-carboxylate.
What is the SMILES notation for ethyl 2-aminoazulene-1-carboxylate?
The canonical SMILES for ethyl 2-aminoazulene-1-carboxylate is CCOC(=O)c1c(N)cc2cccccc1-2.
What is the InChIKey of ethyl 2-aminoazulene-1-carboxylate?
The InChIKey is CTJOAWXUOKKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)12-10-7-5-3-4-6-9(10)8-11(12)14/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 2-aminoazulene-1-carboxylate?
ethyl 2-aminoazulene-1-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-aminoazulene-1-carboxylate is sourced from PubChem (CID 11458568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).