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

C18H17BrN2O4 — CID 2909970

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O4/c1-23-14-7-9(6-11(19)17(14)24-2)15-10(8-20)18(21)25-13-5-3-4-12(22)16(13)15/h6-7,15H,3-5,21H2,1-2H3
InChIKeyHUXVGKIGYNAPKG-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.28
Rot. Bonds3

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

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2909970) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2909970
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O4/c1-23-14-7-9(6-11(19)17(14)24-2)15-10(8-20)18(21)25-13-5-3-4-12(22)16(13)15/h6-7,15H,3-5,21H2,1-2H3
InChIKeyHUXVGKIGYNAPKG-UHFFFAOYSA-N
XLogP3.28
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-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-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2909970) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is HUXVGKIGYNAPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-23-14-7-9(6-11(19)17(14)24-2)15-10(8-20)18(21)25-13-5-3-4-12(22)16(13)15/h6-7,15H,3-5,21H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 405.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2909970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).