2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile

C20H13Br2N3O3 — CID 24853534

IUPAC2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H13Br2N3O3/c1-25-14-5-3-2-4-10(14)18-16(20(25)27)15(11(8-23)19(24)28-18)9-6-12(21)17(26)13(22)7-9/h2-7,15,26H,24H2,1H3
InChIKeyYAYARGJEVIJZBV-UHFFFAOYSA-N
MW503.15 g/mol
LogP3.99
Rot. Bonds1

About 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile

2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 24853534) has the molecular formula C20H13Br2N3O3 and a molecular weight of 503.15 g/mol. Its IUPAC name is 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID24853534
Molecular FormulaC20H13Br2N3O3
Molecular Weight503.15 g/mol
Exact Mass500.93
IUPAC Name2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H13Br2N3O3/c1-25-14-5-3-2-4-10(14)18-16(20(25)27)15(11(8-23)19(24)28-18)9-6-12(21)17(26)13(22)7-9/h2-7,15,26H,24H2,1H3
InChIKeyYAYARGJEVIJZBV-UHFFFAOYSA-N
XLogP3.99
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.15
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (CID 24853534) is 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is YAYARGJEVIJZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3O3/c1-25-14-5-3-2-4-10(14)18-16(20(25)27)15(11(8-23)19(24)28-18)9-6-12(21)17(26)13(22)7-9/h2-7,15,26H,24H2,1H3.
What are the key properties of 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 503.15 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 24853534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).