6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C18H12ClN5O5 — CID 3319234

IUPAC6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cc(/N=N/c3cccc(Cl)c3)ccc2O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C18H12ClN5O5/c19-11-2-1-3-12(9-11)22-23-13-5-7-15(25)10(8-13)4-6-14-16(24(28)29)17(26)21-18(27)20-14/h1-9,25H,(H2,20,21,26,27)/b6-4?,23-22+
InChIKeyVSXZFGABHWHEOT-QRYSZISRSA-N
MW413.78 g/mol
LogP3.92
Rot. Bonds5

About 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 3319234) has the molecular formula C18H12ClN5O5 and a molecular weight of 413.78 g/mol. Its IUPAC name is 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID3319234
Molecular FormulaC18H12ClN5O5
Molecular Weight413.78 g/mol
Exact Mass413.05
IUPAC Name6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cc(/N=N/c3cccc(Cl)c3)ccc2O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C18H12ClN5O5/c19-11-2-1-3-12(9-11)22-23-13-5-7-15(25)10(8-13)4-6-14-16(24(28)29)17(26)21-18(27)20-14/h1-9,25H,(H2,20,21,26,27)/b6-4?,23-22+
InChIKeyVSXZFGABHWHEOT-QRYSZISRSA-N
XLogP3.92
TPSA153.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204
6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3330609
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-nitrosophenol
CID 142621773
6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126322211
6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92929746
5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
CID 6058163
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941617
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306
5-nitro-6-[2-(2-propoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2841072

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 3319234) is 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2cc(/N=N/c3cccc(Cl)c3)ccc2O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is VSXZFGABHWHEOT-QRYSZISRSA-N. The full InChI is InChI=1S/C18H12ClN5O5/c19-11-2-1-3-12(9-11)22-23-13-5-7-15(25)10(8-13)4-6-14-16(24(28)29)17(26)21-18(27)20-14/h1-9,25H,(H2,20,21,26,27)/b6-4?,23-22+.
What are the key properties of 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 413.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3319234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).