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

C12H7Cl2N3O4 — CID 2956574

IUPAC6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2c(Cl)cccc2Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H7Cl2N3O4/c13-7-2-1-3-8(14)6(7)4-5-9-10(17(20)21)11(18)16-12(19)15-9/h1-5H,(H2,15,16,18,19)
InChIKeyZFJCYZPRAKKZGC-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.45
Rot. Bonds3

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

6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 2956574) has the molecular formula C12H7Cl2N3O4 and a molecular weight of 328.11 g/mol. Its IUPAC name is 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID2956574
Molecular FormulaC12H7Cl2N3O4
Molecular Weight328.11 g/mol
Exact Mass326.98
IUPAC Name6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2c(Cl)cccc2Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H7Cl2N3O4/c13-7-2-1-3-8(14)6(7)4-5-9-10(17(20)21)11(18)16-12(19)15-9/h1-5H,(H2,15,16,18,19)
InChIKeyZFJCYZPRAKKZGC-UHFFFAOYSA-N
XLogP2.45
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.45
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

6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3441193
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[(E)-2-(1,2-dimethylindol-3-yl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 17186583
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
CID 6058163
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204
6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3319234
6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126322211
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5091211
2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485317

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 2956574) is 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2c(Cl)cccc2Cl)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is ZFJCYZPRAKKZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O4/c13-7-2-1-3-8(14)6(7)4-5-9-10(17(20)21)11(18)16-12(19)15-9/h1-5H,(H2,15,16,18,19).
What are the key properties of 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 328.11 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2956574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).