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

C11H6N4O4S — CID 3471707

IUPAC4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6N4O4S/c12-5-6-1-2-8(7(3-6)15(18)19)20-11-13-9(16)4-10(17)14-11/h1-4H,(H2,13,14,16,17)
InChIKeyPQOLKZFAOAUXIK-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.41
Rot. Bonds3

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

4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile (PubChem CID 3471707) has the molecular formula C11H6N4O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
PubChem CID3471707
Molecular FormulaC11H6N4O4S
Molecular Weight290.26 g/mol
Exact Mass290.01
IUPAC Name4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Sc2nc(O)cc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6N4O4S/c12-5-6-1-2-8(7(3-6)15(18)19)20-11-13-9(16)4-10(17)14-11/h1-4H,(H2,13,14,16,17)
InChIKeyPQOLKZFAOAUXIK-UHFFFAOYSA-N
XLogP1.41
TPSA132.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
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-nitrobenzonitrile?
The IUPAC name of 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile (CID 3471707) is 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile is N#Cc1ccc(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-nitrobenzonitrile?
The InChIKey is PQOLKZFAOAUXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O4S/c12-5-6-1-2-8(7(3-6)15(18)19)20-11-13-9(16)4-10(17)14-11/h1-4H,(H2,13,14,16,17).
What are the key properties of 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile?
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile has a molecular weight of 290.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 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-nitrobenzonitrile is sourced from PubChem (CID 3471707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).