6-ethoxycarbonylazulene-2-carboxylate

C14H11O4- — CID 101434282

IUPAC6-ethoxycarbonylazulene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)[O-])cc-2cc1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-8H,2H2,1H3,(H,15,16)/p-1
InChIKeyQAMSDVVCYRKBMH-UHFFFAOYSA-M
MW243.24 g/mol
LogP1.33
Rot. Bonds3

About 6-ethoxycarbonylazulene-2-carboxylate

6-ethoxycarbonylazulene-2-carboxylate (PubChem CID 101434282) has the molecular formula C14H11O4- and a molecular weight of 243.24 g/mol. Its IUPAC name is 6-ethoxycarbonylazulene-2-carboxylate.

Molecular Properties

Compound Name6-ethoxycarbonylazulene-2-carboxylate
PubChem CID101434282
Molecular FormulaC14H11O4-
Molecular Weight243.24 g/mol
Exact Mass243.07
IUPAC Name6-ethoxycarbonylazulene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)[O-])cc-2cc1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-8H,2H2,1H3,(H,15,16)/p-1
InChIKeyQAMSDVVCYRKBMH-UHFFFAOYSA-M
XLogP1.33
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 2-(methylamino)azulene-6-carboxylate
CID 102001514
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonylazulene-2-carboxylate?
The IUPAC name of 6-ethoxycarbonylazulene-2-carboxylate (CID 101434282) is 6-ethoxycarbonylazulene-2-carboxylate.
What is the SMILES notation for 6-ethoxycarbonylazulene-2-carboxylate?
The canonical SMILES for 6-ethoxycarbonylazulene-2-carboxylate is CCOC(=O)c1ccc2cc(C(=O)[O-])cc-2cc1.
What is the InChIKey of 6-ethoxycarbonylazulene-2-carboxylate?
The InChIKey is QAMSDVVCYRKBMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O4/c1-2-18-14(17)9-3-5-10-7-12(13(15)16)8-11(10)6-4-9/h3-8H,2H2,1H3,(H,15,16)/p-1.
What are the key properties of 6-ethoxycarbonylazulene-2-carboxylate?
6-ethoxycarbonylazulene-2-carboxylate has a molecular weight of 243.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonylazulene-2-carboxylate is sourced from PubChem (CID 101434282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).