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

C12H8N4O7 — CID 5340978

IUPAC6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2cc([N+](=O)[O-])ccc2O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H8N4O7/c17-9-4-2-7(15(20)21)5-6(9)1-3-8-10(16(22)23)11(18)14-12(19)13-8/h1-5,17H,(H2,13,14,18,19)/b3-1+
InChIKeyAQZSXODDJFIWHL-HNQUOIGGSA-N
MW320.22 g/mol
LogP0.76
Rot. Bonds4

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

6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 5340978) has the molecular formula C12H8N4O7 and a molecular weight of 320.22 g/mol. Its IUPAC name is 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID5340978
Molecular FormulaC12H8N4O7
Molecular Weight320.22 g/mol
Exact Mass320.04
IUPAC Name6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C/c2cc([N+](=O)[O-])ccc2O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H8N4O7/c17-9-4-2-7(15(20)21)5-6(9)1-3-8-10(16(22)23)11(18)14-12(19)13-8/h1-5,17H,(H2,13,14,18,19)/b3-1+
InChIKeyAQZSXODDJFIWHL-HNQUOIGGSA-N
XLogP0.76
TPSA172.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 5340978) is 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(/C=C/c2cc([N+](=O)[O-])ccc2O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is AQZSXODDJFIWHL-HNQUOIGGSA-N. The full InChI is InChI=1S/C12H8N4O7/c17-9-4-2-7(15(20)21)5-6(9)1-3-8-10(16(22)23)11(18)14-12(19)13-8/h1-5,17H,(H2,13,14,18,19)/b3-1+.
What are the key properties of 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 320.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5340978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).