2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C17H13BrN2O5 — CID 2838964

IUPAC2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O5/c1-7-3-11-14(17(22)24-7)13(9(6-19)16(20)25-11)8-4-10(18)15(21)12(5-8)23-2/h3-5,13,21H,20H2,1-2H3
InChIKeyUKDHCJWIHVVLCU-UHFFFAOYSA-N
MW405.20 g/mol
LogP2.64
Rot. Bonds2

About 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 2838964) has the molecular formula C17H13BrN2O5 and a molecular weight of 405.20 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID2838964
Molecular FormulaC17H13BrN2O5
Molecular Weight405.20 g/mol
Exact Mass404.00
IUPAC Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(Br)c1O
InChIInChI=1S/C17H13BrN2O5/c1-7-3-11-14(17(22)24-7)13(9(6-19)16(20)25-11)8-4-10(18)15(21)12(5-8)23-2/h3-5,13,21H,20H2,1-2H3
InChIKeyUKDHCJWIHVVLCU-UHFFFAOYSA-N
XLogP2.64
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 2838964) is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(Br)c1O.
What is the InChIKey of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is UKDHCJWIHVVLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O5/c1-7-3-11-14(17(22)24-7)13(9(6-19)16(20)25-11)8-4-10(18)15(21)12(5-8)23-2/h3-5,13,21H,20H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 405.20 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 2838964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).