5-ethoxy-4-oxochromene-3-carbonitrile

C12H9NO3 — CID 82047716

IUPAC5-ethoxy-4-oxochromene-3-carbonitrile
SMILESCCOc1cccc2occ(C#N)c(=O)c12
InChIInChI=1S/C12H9NO3/c1-2-15-9-4-3-5-10-11(9)12(14)8(6-13)7-16-10/h3-5,7H,2H2,1H3
InChIKeyVZSXYTCYYXIMJH-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.06
Rot. Bonds2

About 5-ethoxy-4-oxochromene-3-carbonitrile

5-ethoxy-4-oxochromene-3-carbonitrile (PubChem CID 82047716) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-ethoxy-4-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name5-ethoxy-4-oxochromene-3-carbonitrile
PubChem CID82047716
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name5-ethoxy-4-oxochromene-3-carbonitrile
SMILESCCOc1cccc2occ(C#N)c(=O)c12
InChIInChI=1S/C12H9NO3/c1-2-15-9-4-3-5-10-11(9)12(14)8(6-13)7-16-10/h3-5,7H,2H2,1H3
InChIKeyVZSXYTCYYXIMJH-UHFFFAOYSA-N
XLogP2.06
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
4,5-diethoxychromen-2-one
CID 90255780
2-amino-3-ethoxybenzonitrile
CID 82014474
2,6-diethoxybenzonitrile
CID 3018118
8-methoxy-4-oxochromene-3-carbonitrile
CID 13428164
4-ethoxy-3-methyl-1-benzofuran-7-carbonitrile
CID 176569138
5-(2-methylpropoxy)-4-oxochromene-3-carboxylic acid
CID 46703349
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
4,5-diethoxy-2-(furan-2-yl)benzonitrile
CID 168528745
2-(1-chloroethyl)-3-ethoxybenzonitrile
CID 174732760
3-ethoxy-2-prop-2-ynoxybenzonitrile
CID 100585615
5-(cyclohexylmethoxy)-3-[3-(4-methylphenyl)-3-oxopropyl]chromen-4-one
CID 71603175

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-oxochromene-3-carbonitrile?
The IUPAC name of 5-ethoxy-4-oxochromene-3-carbonitrile (CID 82047716) is 5-ethoxy-4-oxochromene-3-carbonitrile.
What is the SMILES notation for 5-ethoxy-4-oxochromene-3-carbonitrile?
The canonical SMILES for 5-ethoxy-4-oxochromene-3-carbonitrile is CCOc1cccc2occ(C#N)c(=O)c12.
What is the InChIKey of 5-ethoxy-4-oxochromene-3-carbonitrile?
The InChIKey is VZSXYTCYYXIMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-2-15-9-4-3-5-10-11(9)12(14)8(6-13)7-16-10/h3-5,7H,2H2,1H3.
What are the key properties of 5-ethoxy-4-oxochromene-3-carbonitrile?
5-ethoxy-4-oxochromene-3-carbonitrile has a molecular weight of 215.21 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-oxochromene-3-carbonitrile is sourced from PubChem (CID 82047716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).