1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile

C14H12N4O5 — CID 24605587

IUPAC1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O5/c1-8-4-5-11(10(6-8)18(21)22)23-13-9(7-15)12(19)16(2)14(20)17(13)3/h4-6H,1-3H3
InChIKeyMGIWRGONGYBCTO-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.96
Rot. Bonds3

About 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24605587) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24605587
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O5/c1-8-4-5-11(10(6-8)18(21)22)23-13-9(7-15)12(19)16(2)14(20)17(13)3/h4-6H,1-3H3
InChIKeyMGIWRGONGYBCTO-UHFFFAOYSA-N
XLogP0.96
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 24605051
1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile
CID 24683733
4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 24573477
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 51300671
1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile
CID 24587413
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63750664
4-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133376784
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
CID 107928213
5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione
CID 166001784

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile (CID 24605587) is 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile is Cc1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is MGIWRGONGYBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-8-4-5-11(10(6-8)18(21)22)23-13-9(7-15)12(19)16(2)14(20)17(13)3/h4-6H,1-3H3.
What are the key properties of 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 316.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24605587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).