4-ethoxy-3-methylazulene-1-carbonitrile

C14H13NO — CID 14615784

IUPAC4-ethoxy-3-methylazulene-1-carbonitrile
SMILESCCOc1ccccc2c(C#N)cc(C)c1-2
InChIInChI=1S/C14H13NO/c1-3-16-13-7-5-4-6-12-11(9-15)8-10(2)14(12)13/h4-8H,3H2,1-2H3
InChIKeyYFBHUNQIXGPOTA-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.37
Rot. Bonds2

About 4-ethoxy-3-methylazulene-1-carbonitrile

4-ethoxy-3-methylazulene-1-carbonitrile (PubChem CID 14615784) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-ethoxy-3-methylazulene-1-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-3-methylazulene-1-carbonitrile
PubChem CID14615784
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name4-ethoxy-3-methylazulene-1-carbonitrile
SMILESCCOc1ccccc2c(C#N)cc(C)c1-2
InChIInChI=1S/C14H13NO/c1-3-16-13-7-5-4-6-12-11(9-15)8-10(2)14(12)13/h4-8H,3H2,1-2H3
InChIKeyYFBHUNQIXGPOTA-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methylazulene-1-carbonitrile?
The IUPAC name of 4-ethoxy-3-methylazulene-1-carbonitrile (CID 14615784) is 4-ethoxy-3-methylazulene-1-carbonitrile.
What is the SMILES notation for 4-ethoxy-3-methylazulene-1-carbonitrile?
The canonical SMILES for 4-ethoxy-3-methylazulene-1-carbonitrile is CCOc1ccccc2c(C#N)cc(C)c1-2.
What is the InChIKey of 4-ethoxy-3-methylazulene-1-carbonitrile?
The InChIKey is YFBHUNQIXGPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-3-16-13-7-5-4-6-12-11(9-15)8-10(2)14(12)13/h4-8H,3H2,1-2H3.
What are the key properties of 4-ethoxy-3-methylazulene-1-carbonitrile?
4-ethoxy-3-methylazulene-1-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methylazulene-1-carbonitrile is sourced from PubChem (CID 14615784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).