ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate

C13H15IO2 — CID 11566123

IUPACethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)CC(I)C2
InChIInChI=1S/C13H15IO2/c1-2-16-13(15)9-3-5-10-7-12(14)8-11(10)6-4-9/h3-6,9,12H,2,7-8H2,1H3
InChIKeyDUFKZOUWBIDBOQ-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.19
Rot. Bonds2

About ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate

ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate (PubChem CID 11566123) has the molecular formula C13H15IO2 and a molecular weight of 330.17 g/mol. Its IUPAC name is ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate
PubChem CID11566123
Molecular FormulaC13H15IO2
Molecular Weight330.17 g/mol
Exact Mass330.01
IUPAC Nameethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)CC(I)C2
InChIInChI=1S/C13H15IO2/c1-2-16-13(15)9-3-5-10-7-12(14)8-11(10)6-4-9/h3-6,9,12H,2,7-8H2,1H3
InChIKeyDUFKZOUWBIDBOQ-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11705236
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CID 22215804
diethyl 5-oxopyrrolidine-2,3-dicarboxylate
CID 45272996
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
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ethyl 3,5-dihydroxy-4-oxocyclohexa-2,5-diene-1-carboxylate
CID 142171281
triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
CID 121367126
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 86331891
ethyl 4-chloro-4-sulfamoylcyclohexa-2,5-diene-1-carboxylate
CID 70607452
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CID 22215188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate?
The IUPAC name of ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate (CID 11566123) is ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate.
What is the SMILES notation for ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate?
The canonical SMILES for ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate is CCOC(=O)C1C=CC2=C(C=C1)CC(I)C2.
What is the InChIKey of ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate?
The InChIKey is DUFKZOUWBIDBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO2/c1-2-16-13(15)9-3-5-10-7-12(14)8-11(10)6-4-9/h3-6,9,12H,2,7-8H2,1H3.
What are the key properties of ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate?
ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-1,2,3,6-tetrahydroazulene-6-carboxylate is sourced from PubChem (CID 11566123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).