2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C18H18N2O3 — CID 2839006

IUPAC2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H18N2O3/c1-2-22-14-8-4-3-6-11(14)16-12(10-19)18(20)23-15-9-5-7-13(21)17(15)16/h3-4,6,8,16H,2,5,7,9,20H2,1H3
InChIKeyUGPRUSFGQZYOFT-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.90
Rot. Bonds3

About 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2839006) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2839006
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H18N2O3/c1-2-22-14-8-4-3-6-11(14)16-12(10-19)18(20)23-15-9-5-7-13(21)17(15)16/h3-4,6,8,16H,2,5,7,9,20H2,1H3
InChIKeyUGPRUSFGQZYOFT-UHFFFAOYSA-N
XLogP2.90
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2839006) is 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1ccccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is UGPRUSFGQZYOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-22-14-8-4-3-6-11(14)16-12(10-19)18(20)23-15-9-5-7-13(21)17(15)16/h3-4,6,8,16H,2,5,7,9,20H2,1H3.
What are the key properties of 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 310.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2839006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).