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

C11H8N4O5 — CID 162520001

IUPAC5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(/N=C/c2cccc([N+](=O)[O-])c2O)c(=O)[nH]1
InChIInChI=1S/C11H8N4O5/c16-9-6(2-1-3-8(9)15(19)20)4-12-7-5-13-11(18)14-10(7)17/h1-5,16H,(H2,13,14,17,18)/b12-4+
InChIKeyGKCIJCIZDUWXLU-UUILKARUSA-N
MW276.21 g/mol
LogP0.43
Rot. Bonds3

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

5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione (PubChem CID 162520001) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione
PubChem CID162520001
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(/N=C/c2cccc([N+](=O)[O-])c2O)c(=O)[nH]1
InChIInChI=1S/C11H8N4O5/c16-9-6(2-1-3-8(9)15(19)20)4-12-7-5-13-11(18)14-10(7)17/h1-5,16H,(H2,13,14,17,18)/b12-4+
InChIKeyGKCIJCIZDUWXLU-UUILKARUSA-N
XLogP0.43
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione (CID 162520001) is 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(/N=C/c2cccc([N+](=O)[O-])c2O)c(=O)[nH]1.
What is the InChIKey of 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
The InChIKey is GKCIJCIZDUWXLU-UUILKARUSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-9-6(2-1-3-8(9)15(19)20)4-12-7-5-13-11(18)14-10(7)17/h1-5,16H,(H2,13,14,17,18)/b12-4+.
What are the key properties of 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione?
5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione has a molecular weight of 276.21 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 162520001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).