methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate

C15H13NO3 — CID 14972964

IUPACmethyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate
SMILESCOC(=O)Cc1cc2c(OC)ccccc-2c1C#N
InChIInChI=1S/C15H13NO3/c1-18-14-6-4-3-5-11-12(14)7-10(13(11)9-16)8-15(17)19-2/h3-7H,8H2,1-2H3
InChIKeyKFXDBOSBIIBVGP-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate

methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate (PubChem CID 14972964) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate
PubChem CID14972964
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Namemethyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate
SMILESCOC(=O)Cc1cc2c(OC)ccccc-2c1C#N
InChIInChI=1S/C15H13NO3/c1-18-14-6-4-3-5-11-12(14)7-10(13(11)9-16)8-15(17)19-2/h3-7H,8H2,1-2H3
InChIKeyKFXDBOSBIIBVGP-UHFFFAOYSA-N
XLogP2.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate?
The IUPAC name of methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate (CID 14972964) is methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate.
What is the SMILES notation for methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate?
The canonical SMILES for methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate is COC(=O)Cc1cc2c(OC)ccccc-2c1C#N.
What is the InChIKey of methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate?
The InChIKey is KFXDBOSBIIBVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-18-14-6-4-3-5-11-12(14)7-10(13(11)9-16)8-15(17)19-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate?
methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate has a molecular weight of 255.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyano-4-methoxyazulen-2-yl)acetate is sourced from PubChem (CID 14972964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).