6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C12H8N4O7 — CID 3441193

IUPAC6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cccc([N+](=O)[O-])c2O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H8N4O7/c17-10-6(2-1-3-8(10)15(20)21)4-5-7-9(16(22)23)11(18)14-12(19)13-7/h1-5,17H,(H2,13,14,18,19)
InChIKeyNYNJNQUSTXDBEM-UHFFFAOYSA-N
MW320.22 g/mol
LogP0.76
Rot. Bonds4

About 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 3441193) has the molecular formula C12H8N4O7 and a molecular weight of 320.22 g/mol. Its IUPAC name is 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID3441193
Molecular FormulaC12H8N4O7
Molecular Weight320.22 g/mol
Exact Mass320.04
IUPAC Name6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cccc([N+](=O)[O-])c2O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C12H8N4O7/c17-10-6(2-1-3-8(10)15(20)21)4-5-7-9(16(22)23)11(18)14-12(19)13-7/h1-5,17H,(H2,13,14,18,19)
InChIKeyNYNJNQUSTXDBEM-UHFFFAOYSA-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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Related Compounds

5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
CID 6058163
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
6-[2-[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3319234
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306
5-nitro-6-[2-(2-propoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2841072
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5091211
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 3441193) is 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2cccc([N+](=O)[O-])c2O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is NYNJNQUSTXDBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O7/c17-10-6(2-1-3-8(10)15(20)21)4-5-7-9(16(22)23)11(18)14-12(19)13-7/h1-5,17H,(H2,13,14,18,19).
What are the key properties of 6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-(2-hydroxy-3-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-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3441193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).