1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

C12H5Cl3N4O4S — CID 20519685

IUPAC1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C12H5Cl3N4O4S/c13-12(14,15)24-18-10(20)7(5-16)6-17(11(18)21)8-1-3-9(4-2-8)19(22)23/h1-4,6H
InChIKeyAAZNZLVJSRHFFY-UHFFFAOYSA-N
MW407.62 g/mol
LogP2.60
Rot. Bonds3

About 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile

1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 20519685) has the molecular formula C12H5Cl3N4O4S and a molecular weight of 407.62 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID20519685
Molecular FormulaC12H5Cl3N4O4S
Molecular Weight407.62 g/mol
Exact Mass405.91
IUPAC Name1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O
InChIInChI=1S/C12H5Cl3N4O4S/c13-12(14,15)24-18-10(20)7(5-16)6-17(11(18)21)8-1-3-9(4-2-8)19(22)23/h1-4,6H
InChIKeyAAZNZLVJSRHFFY-UHFFFAOYSA-N
XLogP2.60
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-(4-chloro-2,6-dimethylphenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile
CID 20519679
2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 167497603
5-methyl-4-(4-nitrophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275627
1-(4-tert-butylphenyl)-5-nitropyridin-2-one
CID 132581860
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
3-[(4-chlorophenyl)methyl]-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 2821961
1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
CID 160992721
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
5-methyl-1-(4-nitrophenyl)-2-oxopyrido[3,2-b]indole-3-carbonitrile
CID 755493
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
CID 51372824

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile (CID 20519685) is 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is N#Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(=O)n(SC(Cl)(Cl)Cl)c1=O.
What is the InChIKey of 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is AAZNZLVJSRHFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3N4O4S/c13-12(14,15)24-18-10(20)7(5-16)6-17(11(18)21)8-1-3-9(4-2-8)19(22)23/h1-4,6H.
What are the key properties of 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile?
1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 407.62 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2,4-dioxo-3-(trichloromethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20519685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).