4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile

C14H17NO2 — CID 81141966

IUPAC4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile
SMILESCCOC1(C#N)CC(C)(C)Oc2ccccc21
InChIInChI=1S/C14H17NO2/c1-4-16-14(10-15)9-13(2,3)17-12-8-6-5-7-11(12)14/h5-8H,4,9H2,1-3H3
InChIKeySDNRAOHOHXDIEY-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.00
Rot. Bonds2

About 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile

4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile (PubChem CID 81141966) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile
PubChem CID81141966
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile
SMILESCCOC1(C#N)CC(C)(C)Oc2ccccc21
InChIInChI=1S/C14H17NO2/c1-4-16-14(10-15)9-13(2,3)17-12-8-6-5-7-11(12)14/h5-8H,4,9H2,1-3H3
InChIKeySDNRAOHOHXDIEY-UHFFFAOYSA-N
XLogP3.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile?
The IUPAC name of 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile (CID 81141966) is 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile.
What is the SMILES notation for 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile?
The canonical SMILES for 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile is CCOC1(C#N)CC(C)(C)Oc2ccccc21.
What is the InChIKey of 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile?
The InChIKey is SDNRAOHOHXDIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-16-14(10-15)9-13(2,3)17-12-8-6-5-7-11(12)14/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile?
4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile has a molecular weight of 231.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,2-dimethyl-3H-chromene-4-carbonitrile is sourced from PubChem (CID 81141966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).