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

C12H8BrN3O4 — CID 2941339

IUPAC6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2ccc(Br)cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H8BrN3O4/c13-8-4-1-7(2-5-8)3-6-9-10(16(19)20)11(17)15-12(18)14-9/h1-6H,(H2,14,15,17,18)
InChIKeyFLYDOPKYLNIQNZ-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.90
Rot. Bonds3

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

6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 2941339) has the molecular formula C12H8BrN3O4 and a molecular weight of 338.12 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID2941339
Molecular FormulaC12H8BrN3O4
Molecular Weight338.12 g/mol
Exact Mass336.97
IUPAC Name6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2ccc(Br)cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H8BrN3O4/c13-8-4-1-7(2-5-8)3-6-9-10(16(19)20)11(17)15-12(18)14-9/h1-6H,(H2,14,15,17,18)
InChIKeyFLYDOPKYLNIQNZ-UHFFFAOYSA-N
XLogP1.90
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-styryl-pyrimidine-2,4-diol
CID 5340206
6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
CID 5350690
6-[(4-bromophenyl)methyl]-3-hydroxy-1H-pyrimidine-2,4-dione
CID 145978881
1-[5-Nitro-6-uracilyl]-2-[4-fluorophenyl]ethene
CID 5371460
6-[(1E)-2-(4-bromophenyl)vinyl]-5-nitropyrimidine-2,4-diol
CID 5738185
5-Nitro-6-styryluracil
CID 309084
(e)-6-(2-Fluorostyryl)-5-nitropyrimidine-2,4(1h,3h)-dione
CID 6281184
6-[2-(4-ethylphenyl)vinyl]-4-hydroxy-5-nitro-2(1H)-pyrimidinone
CID 5336968
6-[(E)-2-(3-iodophenyl)ethenyl]-5-nitropyrimidine-2,4-diol
CID 5720680
6-[(1E)-2-(3-bromophenyl)vinyl]-5-nitropyrimidine-2,4-diol
CID 5724635
6-[(Z)-2-(3-bromo-4-fluorophenyl)ethenyl]-5-nitropyrimidine-2,4(1H,3H)-dione
CID 5739841
6-[(Z)-2-(3-fluorophenyl)ethenyl]-5-nitropyrimidine-2,4(1H,3H)-dione
CID 5739853

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 2941339) is 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2ccc(Br)cc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is FLYDOPKYLNIQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O4/c13-8-4-1-7(2-5-8)3-6-9-10(16(19)20)11(17)15-12(18)14-9/h1-6H,(H2,14,15,17,18).
What are the key properties of 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 338.12 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2941339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).