2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C16H10BrIN4O2 — CID 169395120

IUPAC2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESC=CCOc1c(I)cc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C16H10BrIN4O2/c1-2-3-24-14-9(4-8(17)5-12(14)18)13-10(6-19)15(21)22-16(23)11(13)7-20/h2,4-5H,1,3H2,(H3,21,22,23)
InChIKeyMBGBGBFYGCARJK-UHFFFAOYSA-N
MW497.09 g/mol
LogP3.30
Rot. Bonds4

About 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395120) has the molecular formula C16H10BrIN4O2 and a molecular weight of 497.09 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395120
Molecular FormulaC16H10BrIN4O2
Molecular Weight497.09 g/mol
Exact Mass495.90
IUPAC Name2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESC=CCOc1c(I)cc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C16H10BrIN4O2/c1-2-3-24-14-9(4-8(17)5-12(14)18)13-10(6-19)15(21)22-16(23)11(13)7-20/h2,4-5H,1,3H2,(H3,21,22,23)
InChIKeyMBGBGBFYGCARJK-UHFFFAOYSA-N
XLogP3.30
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.09
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395120) is 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is C=CCOc1c(I)cc(Br)cc1-c1c(C#N)c(N)[nH]c(=O)c1C#N.
What is the InChIKey of 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is MBGBGBFYGCARJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrIN4O2/c1-2-3-24-14-9(4-8(17)5-12(14)18)13-10(6-19)15(21)22-16(23)11(13)7-20/h2,4-5H,1,3H2,(H3,21,22,23).
What are the key properties of 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 497.09 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).