[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate

C19H12N4O8 — CID 3664919

IUPAC[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O8/c24-17-16(23(29)30)15(20-19(26)21-17)10-3-11-1-8-14(9-2-11)31-18(25)12-4-6-13(7-5-12)22(27)28/h1-10H,(H2,20,21,24,26)
InChIKeyFARNEWLNUWEGII-UHFFFAOYSA-N
MW424.33 g/mol
LogP2.27
Rot. Bonds6

About [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate

[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate (PubChem CID 3664919) has the molecular formula C19H12N4O8 and a molecular weight of 424.33 g/mol. Its IUPAC name is [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate
PubChem CID3664919
Molecular FormulaC19H12N4O8
Molecular Weight424.33 g/mol
Exact Mass424.07
IUPAC Name[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12N4O8/c24-17-16(23(29)30)15(20-19(26)21-17)10-3-11-1-8-14(9-2-11)31-18(25)12-4-6-13(7-5-12)22(27)28/h1-10H,(H2,20,21,24,26)
InChIKeyFARNEWLNUWEGII-UHFFFAOYSA-N
XLogP2.27
TPSA178.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.27
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
5-nitro-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 5344236
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5091211
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate (CID 3664919) is [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate?
The InChIKey is FARNEWLNUWEGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O8/c24-17-16(23(29)30)15(20-19(26)21-17)10-3-11-1-8-14(9-2-11)31-18(25)12-4-6-13(7-5-12)22(27)28/h1-10H,(H2,20,21,24,26).
What are the key properties of [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate?
[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate has a molecular weight of 424.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3664919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).