methyl 3-acetylazulene-1-carboxylate

C14H12O3 — CID 11241652

IUPACmethyl 3-acetylazulene-1-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c2cccccc1-2
InChIInChI=1S/C14H12O3/c1-9(15)12-8-13(14(16)17-2)11-7-5-3-4-6-10(11)12/h3-8H,1-2H3
InChIKeyNXCPLMDXMUUJHP-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.78
Rot. Bonds2

About methyl 3-acetylazulene-1-carboxylate

methyl 3-acetylazulene-1-carboxylate (PubChem CID 11241652) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 3-acetylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetylazulene-1-carboxylate
PubChem CID11241652
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Namemethyl 3-acetylazulene-1-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c2cccccc1-2
InChIInChI=1S/C14H12O3/c1-9(15)12-8-13(14(16)17-2)11-7-5-3-4-6-10(11)12/h3-8H,1-2H3
InChIKeyNXCPLMDXMUUJHP-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-acetylphenyl)-4-methylbenzoate
CID 143835405
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
1-(3-ethylazulen-1-yl)ethanone
CID 15255142
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate
CID 10106569
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047
methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
CID 610255

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetylazulene-1-carboxylate?
The IUPAC name of methyl 3-acetylazulene-1-carboxylate (CID 11241652) is methyl 3-acetylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-acetylazulene-1-carboxylate?
The canonical SMILES for methyl 3-acetylazulene-1-carboxylate is COC(=O)c1cc(C(C)=O)c2cccccc1-2.
What is the InChIKey of methyl 3-acetylazulene-1-carboxylate?
The InChIKey is NXCPLMDXMUUJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-9(15)12-8-13(14(16)17-2)11-7-5-3-4-6-10(11)12/h3-8H,1-2H3.
What are the key properties of methyl 3-acetylazulene-1-carboxylate?
methyl 3-acetylazulene-1-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetylazulene-1-carboxylate is sourced from PubChem (CID 11241652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).