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

C14H13N3O4 — CID 5336968

IUPAC6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-2-9-3-5-10(6-4-9)7-8-11-12(17(20)21)13(18)16-14(19)15-11/h3-8H,2H2,1H3,(H2,15,16,18,19)/b8-7+
InChIKeyIJBKPRLIGSWISH-BQYQJAHWSA-N
MW287.28 g/mol
LogP1.70
Rot. Bonds4

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

6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 5336968) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID5336968
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-2-9-3-5-10(6-4-9)7-8-11-12(17(20)21)13(18)16-14(19)15-11/h3-8H,2H2,1H3,(H2,15,16,18,19)/b8-7+
InChIKeyIJBKPRLIGSWISH-BQYQJAHWSA-N
XLogP1.70
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 5336968) is 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is CCc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is IJBKPRLIGSWISH-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-2-9-3-5-10(6-4-9)7-8-11-12(17(20)21)13(18)16-14(19)15-11/h3-8H,2H2,1H3,(H2,15,16,18,19)/b8-7+.
What are the key properties of 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 287.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-ethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5336968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).