2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C14H12N4O8 — CID 135752069

IUPAC2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H12N4O8/c1-2-26-9-6-7(5-8(12(9)19)17(22)23)3-4-10-15-13(20)11(18(24)25)14(21)16-10/h3-6,19H,2H2,1H3,(H2,15,16,20,21)/b4-3+
InChIKeyHSCBILAGRCPAAP-ONEGZZNKSA-N
MW364.27 g/mol
LogP1.57
Rot. Bonds6

About 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 135752069) has the molecular formula C14H12N4O8 and a molecular weight of 364.27 g/mol. Its IUPAC name is 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID135752069
Molecular FormulaC14H12N4O8
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC Name2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H12N4O8/c1-2-26-9-6-7(5-8(12(9)19)17(22)23)3-4-10-15-13(20)11(18(24)25)14(21)16-10/h3-6,19H,2H2,1H3,(H2,15,16,20,21)/b4-3+
InChIKeyHSCBILAGRCPAAP-ONEGZZNKSA-N
XLogP1.57
TPSA181.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.57
H-Bond Donors ≤ 53
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-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 137149899
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126347303
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126338946
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356976
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6297936
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 3961145
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
2-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 135752069) is 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is HSCBILAGRCPAAP-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12N4O8/c1-2-26-9-6-7(5-8(12(9)19)17(22)23)3-4-10-15-13(20)11(18(24)25)14(21)16-10/h3-6,19H,2H2,1H3,(H2,15,16,20,21)/b4-3+.
What are the key properties of 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 364.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135752069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).