2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol

C17H20N2O4 — CID 90481431

IUPAC2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol
SMILESCCO.Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)o1
InChIInChI=1S/C15H14N2O3.C2H6O/c1-8-5-6-12(19-8)13-9(7-16)15(17)20-11-4-2-3-10(18)14(11)13;1-2-3/h5-6,13H,2-4,17H2,1H3;3H,2H2,1H3
InChIKeySSAAZWXTAREKFY-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.40
Rot. Bonds1

About 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol

2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol (PubChem CID 90481431) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol.

Molecular Properties

Compound Name2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol
PubChem CID90481431
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol
SMILESCCO.Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)o1
InChIInChI=1S/C15H14N2O3.C2H6O/c1-8-5-6-12(19-8)13-9(7-16)15(17)20-11-4-2-3-10(18)14(11)13;1-2-3/h5-6,13H,2-4,17H2,1H3;3H,2H2,1H3
InChIKeySSAAZWXTAREKFY-UHFFFAOYSA-N
XLogP2.40
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol?
The IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol (CID 90481431) is 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol.
What is the SMILES notation for 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol?
The canonical SMILES for 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol is CCO.Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)o1.
What is the InChIKey of 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol?
The InChIKey is SSAAZWXTAREKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.C2H6O/c1-8-5-6-12(19-8)13-9(7-16)15(17)20-11-4-2-3-10(18)14(11)13;1-2-3/h5-6,13H,2-4,17H2,1H3;3H,2H2,1H3.
What are the key properties of 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol?
2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol has a molecular weight of 316.36 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile;ethanol is sourced from PubChem (CID 90481431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).