azulene-1,3-dicarboxylate

C12H6O4-2 — CID 140764257

IUPACazulene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])c2cccccc1-2
InChIInChI=1S/C12H8O4/c13-11(14)9-6-10(12(15)16)8-5-3-1-2-4-7(8)9/h1-6H,(H,13,14)(H,15,16)/p-2
InChIKeyFRYVITLFHRLVKD-UHFFFAOYSA-L
MW214.18 g/mol
LogP-0.48
Rot. Bonds2

About azulene-1,3-dicarboxylate

azulene-1,3-dicarboxylate (PubChem CID 140764257) has the molecular formula C12H6O4-2 and a molecular weight of 214.18 g/mol. Its IUPAC name is azulene-1,3-dicarboxylate.

Molecular Properties

Compound Nameazulene-1,3-dicarboxylate
PubChem CID140764257
Molecular FormulaC12H6O4-2
Molecular Weight214.18 g/mol
Exact Mass214.03
IUPAC Nameazulene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])c2cccccc1-2
InChIInChI=1S/C12H8O4/c13-11(14)9-6-10(12(15)16)8-5-3-1-2-4-7(8)9/h1-6H,(H,13,14)(H,15,16)/p-2
InChIKeyFRYVITLFHRLVKD-UHFFFAOYSA-L
XLogP-0.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azulene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-carboxybenzoate;thallium(1+)
CID 101403196
disodium;4,5-diphenylphthalate
CID 134868371
2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)
CID 67068177
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
disodium;hydron;phthalate
CID 23089010
bis(lead(2+));phthalate;dihydroxide
CID 102446618
2-carboxybenzoate;rubidium(1+)
CID 23665340
calcium naphthalene-2,3-dicarboxylate
CID 101297436

Frequently Asked Questions

What is the IUPAC name of azulene-1,3-dicarboxylate?
The IUPAC name of azulene-1,3-dicarboxylate (CID 140764257) is azulene-1,3-dicarboxylate.
What is the SMILES notation for azulene-1,3-dicarboxylate?
The canonical SMILES for azulene-1,3-dicarboxylate is O=C([O-])c1cc(C(=O)[O-])c2cccccc1-2.
What is the InChIKey of azulene-1,3-dicarboxylate?
The InChIKey is FRYVITLFHRLVKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8O4/c13-11(14)9-6-10(12(15)16)8-5-3-1-2-4-7(8)9/h1-6H,(H,13,14)(H,15,16)/p-2.
What are the key properties of azulene-1,3-dicarboxylate?
azulene-1,3-dicarboxylate has a molecular weight of 214.18 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azulene-1,3-dicarboxylate is sourced from PubChem (CID 140764257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).