5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione

C16H11N5O6 — CID 5185960

IUPAC5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C16H11N5O6/c22-15-14(21(26)27)13(17-16(23)18-15)8-7-10-2-1-9-19(10)11-3-5-12(6-4-11)20(24)25/h1-9H,(H2,17,18,22,23)
InChIKeyHZCBMHJLZHGDQR-UHFFFAOYSA-N
MW369.29 g/mol
LogP1.84
Rot. Bonds5

About 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione

5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione (PubChem CID 5185960) has the molecular formula C16H11N5O6 and a molecular weight of 369.29 g/mol. Its IUPAC name is 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione
PubChem CID5185960
Molecular FormulaC16H11N5O6
Molecular Weight369.29 g/mol
Exact Mass369.07
IUPAC Name5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C16H11N5O6/c22-15-14(21(26)27)13(17-16(23)18-15)8-7-10-2-1-9-19(10)11-3-5-12(6-4-11)20(24)25/h1-9H,(H2,17,18,22,23)
InChIKeyHZCBMHJLZHGDQR-UHFFFAOYSA-N
XLogP1.84
TPSA156.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
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

5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
5-nitro-6-(4-nitrophenyl)-1H-pyrimidine-2,4-dione
CID 3616896
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate
CID 3664919
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 170873315
[1-(4-nitrophenyl)pyrrol-2-yl]methanol
CID 894394
6-[(Z)-2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92945631
6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3441193
5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
CID 6058163

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione (CID 5185960) is 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is HZCBMHJLZHGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O6/c22-15-14(21(26)27)13(17-16(23)18-15)8-7-10-2-1-9-19(10)11-3-5-12(6-4-11)20(24)25/h1-9H,(H2,17,18,22,23).
What are the key properties of 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione?
5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 369.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[2-[1-(4-nitrophenyl)pyrrol-2-yl]ethenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5185960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).