2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C14H12N4O8 — CID 66485416

IUPAC2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H12N4O8/c1-25-9-5-7(8(17(21)22)6-10(9)26-2)3-4-11-15-13(19)12(18(23)24)14(20)16-11/h3-6H,1-2H3,(H2,15,16,19,20)/b4-3+
InChIKeyKXHPUIKUPJRLJV-ONEGZZNKSA-N
MW364.27 g/mol
LogP1.48
Rot. Bonds6

About 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 66485416) has the molecular formula C14H12N4O8 and a molecular weight of 364.27 g/mol. Its IUPAC name is 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID66485416
Molecular FormulaC14H12N4O8
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC Name2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H12N4O8/c1-25-9-5-7(8(17(21)22)6-10(9)26-2)3-4-11-15-13(19)12(18(23)24)14(20)16-11/h3-6H,1-2H3,(H2,15,16,19,20)/b4-3+
InChIKeyKXHPUIKUPJRLJV-ONEGZZNKSA-N
XLogP1.48
TPSA170.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135414575
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
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145
2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069
4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126348652
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356976
2-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 4546388
2-[(Z)-2-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126344651
4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
CID 92929386

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 66485416) is 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is KXHPUIKUPJRLJV-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12N4O8/c1-25-9-5-7(8(17(21)22)6-10(9)26-2)3-4-11-15-13(19)12(18(23)24)14(20)16-11/h3-6H,1-2H3,(H2,15,16,19,20)/b4-3+.
What are the key properties of 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 364.27 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 66485416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).