2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile

C15H12N4O6 — CID 3961145

IUPAC2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC#N
InChIInChI=1S/C15H12N4O6/c1-24-11-8-9(2-4-10(11)25-7-6-16)3-5-12-17-14(20)13(19(22)23)15(21)18-12/h2-5,8H,7H2,1H3,(H2,17,18,20,21)
InChIKeyRSAQCOIBGXELCH-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.47
Rot. Bonds6

About 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile

2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 3961145) has the molecular formula C15H12N4O6 and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
PubChem CID3961145
Molecular FormulaC15H12N4O6
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC#N
InChIInChI=1S/C15H12N4O6/c1-24-11-8-9(2-4-10(11)25-7-6-16)3-5-12-17-14(20)13(19(22)23)15(21)18-12/h2-5,8H,7H2,1H3,(H2,17,18,20,21)
InChIKeyRSAQCOIBGXELCH-UHFFFAOYSA-N
XLogP1.47
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
4-hydroxy-2-[(Z)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126348652
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-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126354422
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-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416
methyl 2-[(E)-2-[4-(cyanomethoxy)-3-methoxyphenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586674
2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069
2-[(E)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135581322
2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 137149899

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile (CID 3961145) is 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC#N.
What is the InChIKey of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is RSAQCOIBGXELCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O6/c1-24-11-8-9(2-4-10(11)25-7-6-16)3-5-12-17-14(20)13(19(22)23)15(21)18-12/h2-5,8H,7H2,1H3,(H2,17,18,20,21).
What are the key properties of 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 344.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 3961145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).