4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

C18H18BrN3O3 — CID 22122664

IUPAC4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc(N)cc(Br)c2=O)C1(C)O
InChIInChI=1S/C18H18BrN3O3/c1-17(2)18(3,24)15(22-9-11(21)7-13(19)16(22)23)12-6-10(8-20)4-5-14(12)25-17/h4-7,9,15,24H,21H2,1-3H3
InChIKeyUMPXYLZXEALKIV-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.58
Rot. Bonds1

About 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (PubChem CID 22122664) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
PubChem CID22122664
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc(N)cc(Br)c2=O)C1(C)O
InChIInChI=1S/C18H18BrN3O3/c1-17(2)18(3,24)15(22-9-11(21)7-13(19)16(22)23)12-6-10(8-20)4-5-14(12)25-17/h4-7,9,15,24H,21H2,1-3H3
InChIKeyUMPXYLZXEALKIV-UHFFFAOYSA-N
XLogP2.58
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122998
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile
CID 70526872
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one
CID 22122944
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
CID 15231584

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The IUPAC name of 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (CID 22122664) is 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.
What is the SMILES notation for 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The canonical SMILES for 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2cc(N)cc(Br)c2=O)C1(C)O.
What is the InChIKey of 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The InChIKey is UMPXYLZXEALKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-17(2)18(3,24)15(22-9-11(21)7-13(19)16(22)23)12-6-10(8-20)4-5-14(12)25-17/h4-7,9,15,24H,21H2,1-3H3.
What are the key properties of 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile has a molecular weight of 404.26 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is sourced from PubChem (CID 22122664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).