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

C19H20N2O5 — CID 649019

IUPAC2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1OC
InChIInChI=1S/C19H20N2O5/c1-23-14-8-7-10(17(24-2)18(14)25-3)15-11(9-20)19(21)26-13-6-4-5-12(22)16(13)15/h7-8,15H,4-6,21H2,1-3H3
InChIKeyBRQFEESCSQEAAU-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.53
Rot. Bonds4

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

2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 649019) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID649019
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1OC
InChIInChI=1S/C19H20N2O5/c1-23-14-8-7-10(17(24-2)18(14)25-3)15-11(9-20)19(21)26-13-6-4-5-12(22)16(13)15/h7-8,15H,4-6,21H2,1-3H3
InChIKeyBRQFEESCSQEAAU-UHFFFAOYSA-N
XLogP2.53
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 649019) is 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1OC.
What is the InChIKey of 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is BRQFEESCSQEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-23-14-8-7-10(17(24-2)18(14)25-3)15-11(9-20)19(21)26-13-6-4-5-12(22)16(13)15/h7-8,15H,4-6,21H2,1-3H3.
What are the key properties of 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 356.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 649019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).