2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

C19H18BrN3O3 — CID 10273361

IUPAC2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc(Br)c1O
InChIInChI=1S/C19H18BrN3O3/c1-23(2)11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(24)16(7-10)25-3/h4-8,17,24H,22H2,1-3H3
InChIKeyZQILFCRZYYFVTK-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.45
Rot. Bonds3

About 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile (PubChem CID 10273361) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
PubChem CID10273361
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc(Br)c1O
InChIInChI=1S/C19H18BrN3O3/c1-23(2)11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(24)16(7-10)25-3/h4-8,17,24H,22H2,1-3H3
InChIKeyZQILFCRZYYFVTK-UHFFFAOYSA-N
XLogP3.45
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile (CID 10273361) is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc(Br)c1O.
What is the InChIKey of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
The InChIKey is ZQILFCRZYYFVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-23(2)11-4-5-12-15(8-11)26-19(22)13(9-21)17(12)10-6-14(20)18(24)16(7-10)25-3/h4-8,17,24H,22H2,1-3H3.
What are the key properties of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile has a molecular weight of 416.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10273361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).