methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate

C13H14O4 — CID 15642659

IUPACmethyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate
SMILESCOC(=O)c1ccc(OC)c(=O)c2c1CCC2
InChIInChI=1S/C13H14O4/c1-16-11-7-6-10(13(15)17-2)8-4-3-5-9(8)12(11)14/h6-7H,3-5H2,1-2H3
InChIKeyQHFILVBZQHVAJC-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.33
Rot. Bonds2

About methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate

methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate (PubChem CID 15642659) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate
PubChem CID15642659
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate
SMILESCOC(=O)c1ccc(OC)c(=O)c2c1CCC2
InChIInChI=1S/C13H14O4/c1-16-11-7-6-10(13(15)17-2)8-4-3-5-9(8)12(11)14/h6-7H,3-5H2,1-2H3
InChIKeyQHFILVBZQHVAJC-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 169797932
methyl (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
CID 176964060
Dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate
CID 11044972
heptyl (2Z)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoate
CID 71475635
Methyl 13-hydroxy-14-oxotricyclo[8.5.0.02,8]pentadeca-1(15),2,4,6,8,10,12-heptaene-9-carboxylate
CID 101900779
Methyl 13-hydroxy-12-oxotricyclo[8.5.0.02,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-9-carboxylate
CID 101900782
APX3330 sodium
CID 177846603

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate?
The IUPAC name of methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate (CID 15642659) is methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate.
What is the SMILES notation for methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate?
The canonical SMILES for methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate is COC(=O)c1ccc(OC)c(=O)c2c1CCC2.
What is the InChIKey of methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate?
The InChIKey is QHFILVBZQHVAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-11-7-6-10(13(15)17-2)8-4-3-5-9(8)12(11)14/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate?
methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate is sourced from PubChem (CID 15642659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).