4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide

C11H8N4O5S — CID 3294153

IUPAC4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5S/c12-10(18)5-1-2-7(6(3-5)15(19)20)21-11-13-8(16)4-9(17)14-11/h1-4H,(H2,12,18)(H2,13,14,16,17)
InChIKeyPWTOOGBEOSMZPY-UHFFFAOYSA-N
MW308.28 g/mol
LogP0.63
Rot. Bonds4

About 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide

4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 3294153) has the molecular formula C11H8N4O5S and a molecular weight of 308.28 g/mol. Its IUPAC name is 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID3294153
Molecular FormulaC11H8N4O5S
Molecular Weight308.28 g/mol
Exact Mass308.02
IUPAC Name4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5S/c12-10(18)5-1-2-7(6(3-5)15(19)20)21-11-13-8(16)4-9(17)14-11/h1-4H,(H2,12,18)(H2,13,14,16,17)
InChIKeyPWTOOGBEOSMZPY-UHFFFAOYSA-N
XLogP0.63
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 50.63
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 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide (CID 3294153) is 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide is NC(=O)c1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is PWTOOGBEOSMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5S/c12-10(18)5-1-2-7(6(3-5)15(19)20)21-11-13-8(16)4-9(17)14-11/h1-4H,(H2,12,18)(H2,13,14,16,17).
What are the key properties of 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide?
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 308.28 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 3294153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).