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

C14H13N3O6 — CID 5340986

IUPAC6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O6/c1-22-9-4-6-11(23-2)8(7-9)3-5-10-12(17(20)21)13(18)16-14(19)15-10/h3-7H,1-2H3,(H2,15,16,18,19)/b5-3+
InChIKeyGIMLNYJYUGGRPH-HWKANZROSA-N
MW319.27 g/mol
LogP1.16
Rot. Bonds5

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

6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 5340986) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID5340986
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O6/c1-22-9-4-6-11(23-2)8(7-9)3-5-10-12(17(20)21)13(18)16-14(19)15-10/h3-7H,1-2H3,(H2,15,16,18,19)/b5-3+
InChIKeyGIMLNYJYUGGRPH-HWKANZROSA-N
XLogP1.16
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 5340986) is 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is COc1ccc(OC)c(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is GIMLNYJYUGGRPH-HWKANZROSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-22-9-4-6-11(23-2)8(7-9)3-5-10-12(17(20)21)13(18)16-14(19)15-10/h3-7H,1-2H3,(H2,15,16,18,19)/b5-3+.
What are the key properties of 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 319.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5340986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).