5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

C11H6N4O3S — CID 78909504

IUPAC5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H6N4O3S/c12-6-7-5-8(15(17)18)1-2-9(7)19-11-13-4-3-10(16)14-11/h1-5H,(H,13,14,16)
InChIKeyKRZSLGOAXHBVDW-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.70
Rot. Bonds3

About 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (PubChem CID 78909504) has the molecular formula C11H6N4O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
PubChem CID78909504
Molecular FormulaC11H6N4O3S
Molecular Weight274.26 g/mol
Exact Mass274.02
IUPAC Name5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H6N4O3S/c12-6-7-5-8(15(17)18)1-2-9(7)19-11-13-4-3-10(16)14-11/h1-5H,(H,13,14,16)
InChIKeyKRZSLGOAXHBVDW-UHFFFAOYSA-N
XLogP1.70
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (CID 78909504) is 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The InChIKey is KRZSLGOAXHBVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O3S/c12-6-7-5-8(15(17)18)1-2-9(7)19-11-13-4-3-10(16)14-11/h1-5H,(H,13,14,16).
What are the key properties of 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile has a molecular weight of 274.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 78909504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).