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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Related Compounds

4-(diethylamino)-2,2-dimethyl-3H-chromene-4-carbonitrile
CID 81142401
2-amino-2-ethyl-3-methyl-1-benzofuran-3-carbonitrile
CID 101458245
ethyl 2,2-dimethylspiro[3H-chromene-4,3'-oxirane]-2'-carboxylate
CID 81136584
2-(2-ethylphenyl)-2,4,4-trimethyl-3H-chromene
CID 143140555
4-(cyclopropylmethylamino)-2,2-dimethyl-3H-chromene-4-carboxamide
CID 81141952
2-[4-(ethylamino)-2,2-dimethyl-3H-chromen-4-yl]acetamide
CID 81142408
2,2-diethyl-4,4-dimethyl-3H-chromene
CID 146403608
4-(2,2,4-trimethyl-3H-chromen-4-yl)benzene-1,3-diol
CID 123357468
2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid
CID 103775196
methyl 2-[2,2-dimethyl-4-(methylamino)-3H-chromen-4-yl]acetate
CID 81142633
2,2-dimethylspiro[3H-chromene-4,3'-piperazine]-2'-one
CID 81142185
[4-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3H-chromen-4-yl]methanol
CID 81142034

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).