2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C13H10BrN3O6 — CID 135414575

IUPAC2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c(Br)cc1O
InChIInChI=1S/C13H10BrN3O6/c1-23-9-4-6(7(14)5-8(9)18)2-3-10-15-12(19)11(17(21)22)13(20)16-10/h2-5,18H,1H3,(H2,15,16,19,20)/b3-2+
InChIKeyJERXKUPKSMSUFA-NSCUHMNNSA-N
MW384.14 g/mol
LogP2.03
Rot. Bonds4

About 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 135414575) has the molecular formula C13H10BrN3O6 and a molecular weight of 384.14 g/mol. Its IUPAC name is 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID135414575
Molecular FormulaC13H10BrN3O6
Molecular Weight384.14 g/mol
Exact Mass382.98
IUPAC Name2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c(Br)cc1O
InChIInChI=1S/C13H10BrN3O6/c1-23-9-4-6(7(14)5-8(9)18)2-3-10-15-12(19)11(17(21)22)13(20)16-10/h2-5,18H,1H3,(H2,15,16,19,20)/b3-2+
InChIKeyJERXKUPKSMSUFA-NSCUHMNNSA-N
XLogP2.03
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6297936
2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 137149899
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
2-[(E)-2-[3-bromo-4-(diethylamino)phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6087904
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145
2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126344651
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356976
4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126348652
N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetamide
CID 126345108
2-[(E)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135581322

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 135414575) is 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c(Br)cc1O.
What is the InChIKey of 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is JERXKUPKSMSUFA-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10BrN3O6/c1-23-9-4-6(7(14)5-8(9)18)2-3-10-15-12(19)11(17(21)22)13(20)16-10/h2-5,18H,1H3,(H2,15,16,19,20)/b3-2+.
What are the key properties of 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 384.14 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135414575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).